N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide

C17H24ClN3O4S — CID 74827620

IUPACN-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)NC1CCS(=O)(=O)C1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C17H24ClN3O4S/c1-11(2)15(16(22)19-9-12-5-3-4-6-14(12)18)21-17(23)20-13-7-8-26(24,25)10-13/h3-6,11,13,15H,7-10H2,1-2H3,(H,19,22)(H2,20,21,23)
InChIKeyGLLSAYVJBSWEGY-UHFFFAOYSA-N
MW401.92 g/mol
LogP1.47
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide

N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide (PubChem CID 74827620) has the molecular formula C17H24ClN3O4S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
PubChem CID74827620
Molecular FormulaC17H24ClN3O4S
Molecular Weight401.92 g/mol
Exact Mass401.12
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)NC1CCS(=O)(=O)C1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C17H24ClN3O4S/c1-11(2)15(16(22)19-9-12-5-3-4-6-14(12)18)21-17(23)20-13-7-8-26(24,25)10-13/h3-6,11,13,15H,7-10H2,1-2H3,(H,19,22)(H2,20,21,23)
InChIKeyGLLSAYVJBSWEGY-UHFFFAOYSA-N
XLogP1.47
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide
CID 39311196
N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74661754
N-[(2-chlorophenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 46643344
(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide
CID 45495943
(2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
CID 39310533
(2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide
CID 42655176
(2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
CID 51719234
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 39314643
1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191
(2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide
CID 39338008
(2S)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide
CID 45495952
(2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 95282350

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide (CID 74827620) is N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide is CC(C)C(NC(=O)NC1CCS(=O)(=O)C1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
The InChIKey is GLLSAYVJBSWEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4S/c1-11(2)15(16(22)19-9-12-5-3-4-6-14(12)18)21-17(23)20-13-7-8-26(24,25)10-13/h3-6,11,13,15H,7-10H2,1-2H3,(H,19,22)(H2,20,21,23).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide has a molecular weight of 401.92 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide is sourced from PubChem (CID 74827620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).