3-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide

C18H21ClN2O3S — CID 9157472

IUPAC3-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide
SMILESCc1ccc(S(=O)(=O)[C@@H](CNC(=O)CCCl)c2cccnc2)cc1C
InChIInChI=1S/C18H21ClN2O3S/c1-13-5-6-16(10-14(13)2)25(23,24)17(12-21-18(22)7-8-19)15-4-3-9-20-11-15/h3-6,9-11,17H,7-8,12H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyNHYRQUWQKBQTSP-KRWDZBQOSA-N
MW380.90 g/mol
LogP2.96
Rot. Bonds7

About 3-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide

3-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide (PubChem CID 9157472) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is 3-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide
PubChem CID9157472
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name3-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide
SMILESCc1ccc(S(=O)(=O)[C@@H](CNC(=O)CCCl)c2cccnc2)cc1C
InChIInChI=1S/C18H21ClN2O3S/c1-13-5-6-16(10-14(13)2)25(23,24)17(12-21-18(22)7-8-19)15-4-3-9-20-11-15/h3-6,9-11,17H,7-8,12H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyNHYRQUWQKBQTSP-KRWDZBQOSA-N
XLogP2.96
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]acetamide
CID 9157462
3-chloro-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide
CID 9154652
3-chloro-N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]propanamide
CID 9158209
N-[(2S)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]cyclopropanecarboxamide
CID 9157423
N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]thiophene-2-carboxamide
CID 9157485
(E)-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-phenylprop-2-enamide
CID 9157609
N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-fluorobenzamide
CID 9157535
N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide
CID 38997835
N-ethyl-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide
CID 9155037
N-methyl-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide
CID 9155029
N-[(2R)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-4-methoxybenzamide
CID 38997861
N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3,4,5-trimethoxybenzamide
CID 21007633

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide?
The IUPAC name of 3-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide (CID 9157472) is 3-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide.
What is the SMILES notation for 3-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide?
The canonical SMILES for 3-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide is Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)CCCl)c2cccnc2)cc1C.
What is the InChIKey of 3-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide?
The InChIKey is NHYRQUWQKBQTSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-13-5-6-16(10-14(13)2)25(23,24)17(12-21-18(22)7-8-19)15-4-3-9-20-11-15/h3-6,9-11,17H,7-8,12H2,1-2H3,(H,21,22)/t17-/m0/s1.
What are the key properties of 3-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide?
3-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide has a molecular weight of 380.90 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide is sourced from PubChem (CID 9157472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).