3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide

C14H19ClN2O3S — CID 109021800

IUPAC3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCNCc1ccc(Cl)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H19ClN2O3S/c15-12-3-1-11(2-4-12)9-16-7-5-14(18)17-13-6-8-21(19,20)10-13/h1-4,13,16H,5-10H2,(H,17,18)
InChIKeyKSVRROOJUPAYTF-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.12
Rot. Bonds6

About 3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 109021800) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID109021800
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCNCc1ccc(Cl)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H19ClN2O3S/c15-12-3-1-11(2-4-12)9-16-7-5-14(18)17-13-6-8-21(19,20)10-13/h1-4,13,16H,5-10H2,(H,17,18)
InChIKeyKSVRROOJUPAYTF-UHFFFAOYSA-N
XLogP1.12
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109023938
N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide
CID 109019597
N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023628
N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide
CID 62831905
2-(N-acetyl-4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113171522
2-chloro-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]benzamide
CID 17471003
3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026297
N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 78814527
3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026419
(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide
CID 45495943
3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide
CID 110615275
N-cyclopropyl-3-[(4-methylphenyl)methylamino]propanamide
CID 55090993

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 109021800) is 3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide is O=C(CCNCc1ccc(Cl)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is KSVRROOJUPAYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c15-12-3-1-11(2-4-12)9-16-7-5-14(18)17-13-6-8-21(19,20)10-13/h1-4,13,16H,5-10H2,(H,17,18).
What are the key properties of 3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 330.84 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 109021800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).