6-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-[(3R)-2-oxoazepan-3-yl]pyridine-3-sulfonamide

C21H24ClN3O3S — CID 91475840

IUPAC6-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-[(3R)-2-oxoazepan-3-yl]pyridine-3-sulfonamide
SMILESCC(=Cc1ccccc1)CN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C21H24ClN3O3S/c1-16(13-17-7-3-2-4-8-17)15-25(19-9-5-6-12-23-21(19)26)29(27,28)18-10-11-20(22)24-14-18/h2-4,7-8,10-11,13-14,19H,5-6,9,12,15H2,1H3,(H,23,26)/t19-/m1/s1
InChIKeyNQVIEIUHJJCSHF-LJQANCHMSA-N
MW433.96 g/mol
LogP3.50
Rot. Bonds6

About 6-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-[(3R)-2-oxoazepan-3-yl]pyridine-3-sulfonamide

6-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-[(3R)-2-oxoazepan-3-yl]pyridine-3-sulfonamide (PubChem CID 91475840) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is 6-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-[(3R)-2-oxoazepan-3-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-[(3R)-2-oxoazepan-3-yl]pyridine-3-sulfonamide
PubChem CID91475840
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name6-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-[(3R)-2-oxoazepan-3-yl]pyridine-3-sulfonamide
SMILESCC(=Cc1ccccc1)CN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C21H24ClN3O3S/c1-16(13-17-7-3-2-4-8-17)15-25(19-9-5-6-12-23-21(19)26)29(27,28)18-10-11-20(22)24-14-18/h2-4,7-8,10-11,13-14,19H,5-6,9,12,15H2,1H3,(H,23,26)/t19-/m1/s1
InChIKeyNQVIEIUHJJCSHF-LJQANCHMSA-N
XLogP3.50
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[4-(ethylsulfamoyl)phenyl]-N-(pyridin-2-ylmethyl)propanamide
CID 2228455
2-[benzenesulfonyl(ethyl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 2991744
3-[4-(ethylsulfamoyl)phenyl]-N-(pyridin-3-ylmethyl)propanamide
CID 3161025
2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]-N-pyridin-3-ylacetamide
CID 4879904
1-(4-chlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 649951
8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-yl-propyl)-octanoic acid amide
CID 10072535
4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 44444075
4-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 44444077
4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinolin-3-ylmethyl)benzenesulfonamide
CID 54580712
4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinoxalin-6-ylmethyl)benzenesulfonamide
CID 54581714
4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinolin-6-ylmethyl)benzenesulfonamide
CID 54582701
4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 59053520

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-[(3R)-2-oxoazepan-3-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-[(3R)-2-oxoazepan-3-yl]pyridine-3-sulfonamide (CID 91475840) is 6-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-[(3R)-2-oxoazepan-3-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-[(3R)-2-oxoazepan-3-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-[(3R)-2-oxoazepan-3-yl]pyridine-3-sulfonamide is CC(=Cc1ccccc1)CN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)nc1.
What is the InChIKey of 6-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-[(3R)-2-oxoazepan-3-yl]pyridine-3-sulfonamide?
The InChIKey is NQVIEIUHJJCSHF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-16(13-17-7-3-2-4-8-17)15-25(19-9-5-6-12-23-21(19)26)29(27,28)18-10-11-20(22)24-14-18/h2-4,7-8,10-11,13-14,19H,5-6,9,12,15H2,1H3,(H,23,26)/t19-/m1/s1.
What are the key properties of 6-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-[(3R)-2-oxoazepan-3-yl]pyridine-3-sulfonamide?
6-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-[(3R)-2-oxoazepan-3-yl]pyridine-3-sulfonamide has a molecular weight of 433.96 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-[(3R)-2-oxoazepan-3-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 91475840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).