(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide

C15H20ClN3O4S — CID 45495943

IUPAC(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide
SMILESC[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClN3O4S/c1-10(14(20)17-8-11-2-4-12(16)5-3-11)18-15(21)19-13-6-7-24(22,23)9-13/h2-5,10,13H,6-9H2,1H3,(H,17,20)(H2,18,19,21)/t10-,13?/m0/s1
InChIKeyLZXQCXRCTARUHU-NKUHCKNESA-N
MW373.86 g/mol
LogP0.83
Rot. Bonds5

About (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide

(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide (PubChem CID 45495943) has the molecular formula C15H20ClN3O4S and a molecular weight of 373.86 g/mol. Its IUPAC name is (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide
PubChem CID45495943
Molecular FormulaC15H20ClN3O4S
Molecular Weight373.86 g/mol
Exact Mass373.09
IUPAC Name(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide
SMILESC[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClN3O4S/c1-10(14(20)17-8-11-2-4-12(16)5-3-11)18-15(21)19-13-6-7-24(22,23)9-13/h2-5,10,13H,6-9H2,1H3,(H,17,20)(H2,18,19,21)/t10-,13?/m0/s1
InChIKeyLZXQCXRCTARUHU-NKUHCKNESA-N
XLogP0.83
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-[(4-fluorophenyl)methyl]propanamide
CID 75117733
(2S)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide
CID 45495952
(2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide
CID 39338008
3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide
CID 110615275
N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74827620
1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 75521780
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide
CID 75117772
1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 47133469
3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109021800
2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 51073679
N-benzyl-2-(cyclohexylcarbamoylamino)propanamide
CID 60573206
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 75117674

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide?
The IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide (CID 45495943) is (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide.
What is the SMILES notation for (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide?
The canonical SMILES for (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide is C[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide?
The InChIKey is LZXQCXRCTARUHU-NKUHCKNESA-N. The full InChI is InChI=1S/C15H20ClN3O4S/c1-10(14(20)17-8-11-2-4-12(16)5-3-11)18-15(21)19-13-6-7-24(22,23)9-13/h2-5,10,13H,6-9H2,1H3,(H,17,20)(H2,18,19,21)/t10-,13?/m0/s1.
What are the key properties of (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide?
(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide has a molecular weight of 373.86 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide is sourced from PubChem (CID 45495943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).