tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate

C25H28N2O6S2 — CID 25180911

IUPACtert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccccc1N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H28N2O6S2/c1-25(2,3)33-24(28)26(4)19-20-13-11-12-18-23(20)27(34(29,30)21-14-7-5-8-15-21)35(31,32)22-16-9-6-10-17-22/h5-18H,19H2,1-4H3
InChIKeyJBOPKIPTEPLIDI-UHFFFAOYSA-N
MW516.64 g/mol
LogP4.64
Rot. Bonds7

About tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate (PubChem CID 25180911) has the molecular formula C25H28N2O6S2 and a molecular weight of 516.64 g/mol. Its IUPAC name is tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate
PubChem CID25180911
Molecular FormulaC25H28N2O6S2
Molecular Weight516.64 g/mol
Exact Mass516.14
IUPAC Nametert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccccc1N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H28N2O6S2/c1-25(2,3)33-24(28)26(4)19-20-13-11-12-18-23(20)27(34(29,30)21-14-7-5-8-15-21)35(31,32)22-16-9-6-10-17-22/h5-18H,19H2,1-4H3
InChIKeyJBOPKIPTEPLIDI-UHFFFAOYSA-N
XLogP4.64
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid
CID 158273995
2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid
CID 107242371
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-prop-2-enylphenyl)carbamate
CID 102356550
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate
CID 150196264
tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate
CID 86591329
tert-butyl N-[[2-(2-ethylbutylamino)phenyl]methyl]-N-methylcarbamate
CID 107242386
tert-butyl N-[(2S)-1-[benzenesulfonyl(methyl)amino]propan-2-yl]carbamate
CID 110315307
2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59799802
tert-butyl N-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]phenyl]methyl]-N-methylcarbamate
CID 107242385

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate (CID 25180911) is tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate is CN(Cc1ccccc1N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate?
The InChIKey is JBOPKIPTEPLIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6S2/c1-25(2,3)33-24(28)26(4)19-20-13-11-12-18-23(20)27(34(29,30)21-14-7-5-8-15-21)35(31,32)22-16-9-6-10-17-22/h5-18H,19H2,1-4H3.
What are the key properties of tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate has a molecular weight of 516.64 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 25180911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).