tert-butyl N-[(4-methylphenyl)sulfonyl-[(E)-6-phenylhex-3-en-2-yl]amino]carbamate

C24H32N2O4S — CID 135033162

IUPACtert-butyl N-[(4-methylphenyl)sulfonyl-[(E)-6-phenylhex-3-en-2-yl]amino]carbamate
SMILESCc1ccc(S(=O)(=O)N(NC(=O)OC(C)(C)C)C(C)/C=C/CCc2ccccc2)cc1
InChIInChI=1S/C24H32N2O4S/c1-19-15-17-22(18-16-19)31(28,29)26(25-23(27)30-24(3,4)5)20(2)11-9-10-14-21-12-7-6-8-13-21/h6-9,11-13,15-18,20H,10,14H2,1-5H3,(H,25,27)/b11-9+
InChIKeyWNZXFAFNIWCYEJ-PKNBQFBNSA-N
MW444.60 g/mol
LogP5.00
Rot. Bonds8

About tert-butyl N-[(4-methylphenyl)sulfonyl-[(E)-6-phenylhex-3-en-2-yl]amino]carbamate

tert-butyl N-[(4-methylphenyl)sulfonyl-[(E)-6-phenylhex-3-en-2-yl]amino]carbamate (PubChem CID 135033162) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is tert-butyl N-[(4-methylphenyl)sulfonyl-[(E)-6-phenylhex-3-en-2-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-methylphenyl)sulfonyl-[(E)-6-phenylhex-3-en-2-yl]amino]carbamate
PubChem CID135033162
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Nametert-butyl N-[(4-methylphenyl)sulfonyl-[(E)-6-phenylhex-3-en-2-yl]amino]carbamate
SMILESCc1ccc(S(=O)(=O)N(NC(=O)OC(C)(C)C)C(C)/C=C/CCc2ccccc2)cc1
InChIInChI=1S/C24H32N2O4S/c1-19-15-17-22(18-16-19)31(28,29)26(25-23(27)30-24(3,4)5)20(2)11-9-10-14-21-12-7-6-8-13-21/h6-9,11-13,15-18,20H,10,14H2,1-5H3,(H,25,27)/b11-9+
InChIKeyWNZXFAFNIWCYEJ-PKNBQFBNSA-N
XLogP5.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
tert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate
CID 122366374
tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
CID 19757882
(2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10552022
tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
CID 108864351
[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate
CID 87297750
tert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate
CID 101074327
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate
CID 177422417
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z,2S)-5-phenylpent-3-en-2-yl]carbamate
CID 11728129

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-methylphenyl)sulfonyl-[(E)-6-phenylhex-3-en-2-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[(4-methylphenyl)sulfonyl-[(E)-6-phenylhex-3-en-2-yl]amino]carbamate (CID 135033162) is tert-butyl N-[(4-methylphenyl)sulfonyl-[(E)-6-phenylhex-3-en-2-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[(4-methylphenyl)sulfonyl-[(E)-6-phenylhex-3-en-2-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[(4-methylphenyl)sulfonyl-[(E)-6-phenylhex-3-en-2-yl]amino]carbamate is Cc1ccc(S(=O)(=O)N(NC(=O)OC(C)(C)C)C(C)/C=C/CCc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(4-methylphenyl)sulfonyl-[(E)-6-phenylhex-3-en-2-yl]amino]carbamate?
The InChIKey is WNZXFAFNIWCYEJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-19-15-17-22(18-16-19)31(28,29)26(25-23(27)30-24(3,4)5)20(2)11-9-10-14-21-12-7-6-8-13-21/h6-9,11-13,15-18,20H,10,14H2,1-5H3,(H,25,27)/b11-9+.
What are the key properties of tert-butyl N-[(4-methylphenyl)sulfonyl-[(E)-6-phenylhex-3-en-2-yl]amino]carbamate?
tert-butyl N-[(4-methylphenyl)sulfonyl-[(E)-6-phenylhex-3-en-2-yl]amino]carbamate has a molecular weight of 444.60 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-methylphenyl)sulfonyl-[(E)-6-phenylhex-3-en-2-yl]amino]carbamate is sourced from PubChem (CID 135033162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).