tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate

C23H31N3O5S — CID 11812570

IUPACtert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)N(C)C(=O)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H31N3O5S/c1-7-25(22(28)31-23(3,4)5)24(6)21(27)26(17-19-11-9-8-10-12-19)32(29,30)20-15-13-18(2)14-16-20/h8-16H,7,17H2,1-6H3
InChIKeyRVAZZHYFKQKEKS-UHFFFAOYSA-N
MW461.58 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate

tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate (PubChem CID 11812570) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate
PubChem CID11812570
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Nametert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)N(C)C(=O)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H31N3O5S/c1-7-25(22(28)31-23(3,4)5)24(6)21(27)26(17-19-11-9-8-10-12-19)32(29,30)20-15-13-18(2)14-16-20/h8-16H,7,17H2,1-6H3
InChIKeyRVAZZHYFKQKEKS-UHFFFAOYSA-N
XLogP4.41
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate
CID 177422417
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CID 100984415
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate
CID 150196264
1-[ethyl-(4-fluorobenzoyl)amino]-1-methyl-3-(4-methylphenyl)sulfonyl-3-(4-phenylbutyl)urea
CID 11060436
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 15548420
N-benzyl-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 43995446
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate
CID 10358605
tert-butyl N-benzyl-N-(1-phenylethenyl)carbamate
CID 15514558
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CID 102356550

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate (CID 11812570) is tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)N(C)C(=O)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate?
The InChIKey is RVAZZHYFKQKEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-7-25(22(28)31-23(3,4)5)24(6)21(27)26(17-19-11-9-8-10-12-19)32(29,30)20-15-13-18(2)14-16-20/h8-16H,7,17H2,1-6H3.
What are the key properties of tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate?
tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate has a molecular weight of 461.58 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate is sourced from PubChem (CID 11812570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).