tert-butyl N-[(2S)-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate

C23H30ClN3O6S — CID 177279838

IUPACtert-butyl N-[(2S)-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCON(C)C(=O)[C@H](Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H30ClN3O6S/c1-15-7-12-19(34(30,31)26-18-10-8-17(24)9-11-18)13-16(15)14-20(21(28)27(5)32-6)25-22(29)33-23(2,3)4/h7-13,20,26H,14H2,1-6H3,(H,25,29)/t20-/m0/s1
InChIKeyKZWTXYRCZRSALW-FQEVSTJZSA-N
MW512.03 g/mol
LogP3.90
Rot. Bonds8

About tert-butyl N-[(2S)-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 177279838) has the molecular formula C23H30ClN3O6S and a molecular weight of 512.03 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID177279838
Molecular FormulaC23H30ClN3O6S
Molecular Weight512.03 g/mol
Exact Mass511.15
IUPAC Nametert-butyl N-[(2S)-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCON(C)C(=O)[C@H](Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H30ClN3O6S/c1-15-7-12-19(34(30,31)26-18-10-8-17(24)9-11-18)13-16(15)14-20(21(28)27(5)32-6)25-22(29)33-23(2,3)4/h7-13,20,26H,14H2,1-6H3,(H,25,29)/t20-/m0/s1
InChIKeyKZWTXYRCZRSALW-FQEVSTJZSA-N
XLogP3.90
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate
CID 177279810
tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279806
tert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279834
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-3-[4-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamate
CID 11352632
tert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 155409911
tert-butyl N-[(2S)-3-(2-cyanophenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 11121161
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229
N-(4-chlorophenyl)-3,4-dimethylbenzenesulfonamide
CID 7985042
tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279820
tert-butyl 3-[(2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pyrazole-1-carboxylate
CID 162695906
5-[(4-chlorophenyl)sulfamoyl]-2-methylbenzoate
CID 5017065

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate (CID 177279838) is tert-butyl N-[(2S)-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate is CON(C)C(=O)[C@H](Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is KZWTXYRCZRSALW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30ClN3O6S/c1-15-7-12-19(34(30,31)26-18-10-8-17(24)9-11-18)13-16(15)14-20(21(28)27(5)32-6)25-22(29)33-23(2,3)4/h7-13,20,26H,14H2,1-6H3,(H,25,29)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 512.03 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 177279838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).