N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]hydroxylamine;[[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate

C46H54N2O12S4 — CID 87986866

IUPACN-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]hydroxylamine;[[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
SMILESCOc1ccc([C@@H](CS(=O)(=O)Cc2ccc3sccc3c2)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.COc1ccc([C@@H](CS(=O)(=O)Cc2ccc3sccc3c2)NO)cc1
InChIInChI=1S/C28H35NO8S2.C18H19NO4S2/c1-27(2,3)35-25(30)29(37-26(31)36-28(4,5)6)23(20-9-11-22(34-7)12-10-20)18-39(32,33)17-19-8-13-24-21(16-19)14-15-38-24;1-23-16-5-3-14(4-6-16)17(19-20)12-25(21,22)11-13-2-7-18-15(10-13)8-9-24-18/h8-16,23H,17-18H2,1-7H3;2-10,17,19-20H,11-12H2,1H3/t23-;17-/m11/s1
InChIKeyJNKFJDBZHYZSNX-AGRWFITGSA-N
MW955.21 g/mol
LogP10.21
Rot. Bonds14

About N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]hydroxylamine;[[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate

N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]hydroxylamine;[[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate (PubChem CID 87986866) has the molecular formula C46H54N2O12S4 and a molecular weight of 955.21 g/mol. Its IUPAC name is N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]hydroxylamine;[[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate.

Molecular Properties

Compound NameN-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]hydroxylamine;[[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
PubChem CID87986866
Molecular FormulaC46H54N2O12S4
Molecular Weight955.21 g/mol
Exact Mass954.26
IUPAC NameN-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]hydroxylamine;[[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
SMILESCOc1ccc([C@@H](CS(=O)(=O)Cc2ccc3sccc3c2)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.COc1ccc([C@@H](CS(=O)(=O)Cc2ccc3sccc3c2)NO)cc1
InChIInChI=1S/C28H35NO8S2.C18H19NO4S2/c1-27(2,3)35-25(30)29(37-26(31)36-28(4,5)6)23(20-9-11-22(34-7)12-10-20)18-39(32,33)17-19-8-13-24-21(16-19)14-15-38-24;1-23-16-5-3-14(4-6-16)17(19-20)12-25(21,22)11-13-2-7-18-15(10-13)8-9-24-18/h8-16,23H,17-18H2,1-7H3;2-10,17,19-20H,11-12H2,1H3/t23-;17-/m11/s1
InChIKeyJNKFJDBZHYZSNX-AGRWFITGSA-N
XLogP10.21
TPSA184.07 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.21
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]hydroxylamine;[[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate
CID 168763872
N-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide
CID 10109667
[4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 10118981
N-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide
CID 10135329
(2R)-2-amino-4-methylpentanoic acid;tert-butyl (2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-4-methylpentanoate
CID 157214986
tert-butyl [[(E)-3-(4-methoxyphenyl)but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 10834407
(2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(4-fluorophenyl)-N-hydroxyacetamide
CID 10200653
methyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate
CID 139813685
5-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]-1-benzothiophene
CID 131900878
tert-butyl [3-(4-methoxyphenyl)sulfanylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 18368972
tert-butyl N-[(4-methoxyphenyl)methyl-[(2S)-pent-4-en-2-yl]sulfamoyl]carbamate
CID 160959785
2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid
CID 11380284

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]hydroxylamine;[[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate?
The IUPAC name of N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]hydroxylamine;[[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate (CID 87986866) is N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]hydroxylamine;[[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate.
What is the SMILES notation for N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]hydroxylamine;[[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate?
The canonical SMILES for N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]hydroxylamine;[[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate is COc1ccc([C@@H](CS(=O)(=O)Cc2ccc3sccc3c2)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.COc1ccc([C@@H](CS(=O)(=O)Cc2ccc3sccc3c2)NO)cc1.
What is the InChIKey of N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]hydroxylamine;[[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate?
The InChIKey is JNKFJDBZHYZSNX-AGRWFITGSA-N. The full InChI is InChI=1S/C28H35NO8S2.C18H19NO4S2/c1-27(2,3)35-25(30)29(37-26(31)36-28(4,5)6)23(20-9-11-22(34-7)12-10-20)18-39(32,33)17-19-8-13-24-21(16-19)14-15-38-24;1-23-16-5-3-14(4-6-16)17(19-20)12-25(21,22)11-13-2-7-18-15(10-13)8-9-24-18/h8-16,23H,17-18H2,1-7H3;2-10,17,19-20H,11-12H2,1H3/t23-;17-/m11/s1.
What are the key properties of N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]hydroxylamine;[[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate?
N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]hydroxylamine;[[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate has a molecular weight of 955.21 g/mol, XLogP of 10.21, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]hydroxylamine;[[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate is sourced from PubChem (CID 87986866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).