2-[(4-chlorophenyl)carbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C14H18ClN3O4S — CID 51961751

IUPAC2-[(4-chlorophenyl)carbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3O4S/c1-18(14(20)17-11-4-2-10(15)3-5-11)8-13(19)16-12-6-7-23(21,22)9-12/h2-5,12H,6-9H2,1H3,(H,16,19)(H,17,20)/t12-/m0/s1
InChIKeyMIJXTTGKRMGLHO-LBPRGKRZSA-N
MW359.84 g/mol
LogP1.11
Rot. Bonds4

About 2-[(4-chlorophenyl)carbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-[(4-chlorophenyl)carbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 51961751) has the molecular formula C14H18ClN3O4S and a molecular weight of 359.84 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID51961751
Molecular FormulaC14H18ClN3O4S
Molecular Weight359.84 g/mol
Exact Mass359.07
IUPAC Name2-[(4-chlorophenyl)carbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3O4S/c1-18(14(20)17-11-4-2-10(15)3-5-11)8-13(19)16-12-6-7-23(21,22)9-12/h2-5,12H,6-9H2,1H3,(H,16,19)(H,17,20)/t12-/m0/s1
InChIKeyMIJXTTGKRMGLHO-LBPRGKRZSA-N
XLogP1.11
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-acetyl-4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113171522
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51171626
2-[(2,4-dichlorophenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9196797
2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 51961749
2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18274802
3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109021800
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 47107220
4-chloro-2-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 51957227
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2549104
(2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide
CID 39338008
N-(4-chlorophenyl)-2-[(1,1-dioxothian-4-yl)amino]acetamide
CID 43615220

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)carbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 51961751) is 2-[(4-chlorophenyl)carbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)carbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is MIJXTTGKRMGLHO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18ClN3O4S/c1-18(14(20)17-11-4-2-10(15)3-5-11)8-13(19)16-12-6-7-23(21,22)9-12/h2-5,12H,6-9H2,1H3,(H,16,19)(H,17,20)/t12-/m0/s1.
What are the key properties of 2-[(4-chlorophenyl)carbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-[(4-chlorophenyl)carbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 359.84 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 51961751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).