2-chloro-N-(1-phenylpropan-2-yl)-5-sulfanylbenzamide

C16H16ClNOS — CID 107029219

IUPAC2-chloro-N-(1-phenylpropan-2-yl)-5-sulfanylbenzamide
SMILESCC(Cc1ccccc1)NC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C16H16ClNOS/c1-11(9-12-5-3-2-4-6-12)18-16(19)14-10-13(20)7-8-15(14)17/h2-8,10-11,20H,9H2,1H3,(H,18,19)
InChIKeyMURQGCFYAHRRBI-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.99
Rot. Bonds4

About 2-chloro-N-(1-phenylpropan-2-yl)-5-sulfanylbenzamide

2-chloro-N-(1-phenylpropan-2-yl)-5-sulfanylbenzamide (PubChem CID 107029219) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is 2-chloro-N-(1-phenylpropan-2-yl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(1-phenylpropan-2-yl)-5-sulfanylbenzamide
PubChem CID107029219
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name2-chloro-N-(1-phenylpropan-2-yl)-5-sulfanylbenzamide
SMILESCC(Cc1ccccc1)NC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C16H16ClNOS/c1-11(9-12-5-3-2-4-6-12)18-16(19)14-10-13(20)7-8-15(14)17/h2-8,10-11,20H,9H2,1H3,(H,18,19)
InChIKeyMURQGCFYAHRRBI-UHFFFAOYSA-N
XLogP3.99
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(1-phenylpropan-2-yl)-4-sulfanylbenzamide
CID 107029231
3-amino-2-chloro-N-(1-phenylpropan-2-yl)benzamide
CID 115930534
5-bromo-2-hydroxy-N-(1-phenylpropan-2-yl)benzamide
CID 107729749
2-chloro-4,5-difluoro-N-(4-phenylbutan-2-yl)benzamide
CID 3527786
3-methoxy-N-[(2S)-1-phenylpropan-2-yl]naphthalene-2-carboxamide
CID 706056
3,4-dichloro-N-[(2S)-1-(4-phenylmethoxyphenyl)propan-2-yl]benzamide
CID 70988226
2-chloro-N-(1-pyridin-4-ylethyl)-5-sulfanylbenzamide
CID 107022770
2-benzamido-N-[(2S)-1-phenylpropan-2-yl]benzamide
CID 51412226
N-[(2S)-1-phenylpropan-2-yl]furan-2-carboxamide
CID 768448
N-[(2S)-1-phenylpropan-2-yl]propanamide
CID 102304952
2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide
CID 107031103
2-chloro-N-octan-4-yl-5-sulfanylbenzamide
CID 106023995

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-phenylpropan-2-yl)-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-(1-phenylpropan-2-yl)-5-sulfanylbenzamide (CID 107029219) is 2-chloro-N-(1-phenylpropan-2-yl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(1-phenylpropan-2-yl)-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(1-phenylpropan-2-yl)-5-sulfanylbenzamide is CC(Cc1ccccc1)NC(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-(1-phenylpropan-2-yl)-5-sulfanylbenzamide?
The InChIKey is MURQGCFYAHRRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c1-11(9-12-5-3-2-4-6-12)18-16(19)14-10-13(20)7-8-15(14)17/h2-8,10-11,20H,9H2,1H3,(H,18,19).
What are the key properties of 2-chloro-N-(1-phenylpropan-2-yl)-5-sulfanylbenzamide?
2-chloro-N-(1-phenylpropan-2-yl)-5-sulfanylbenzamide has a molecular weight of 305.83 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-phenylpropan-2-yl)-5-sulfanylbenzamide is sourced from PubChem (CID 107029219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).