4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide

C22H20ClN3O2S — CID 77244914

IUPAC4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide
SMILESCCC(c1ccccc1)N(Cc1ccc(C#N)nc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O2S/c1-2-22(18-6-4-3-5-7-18)26(16-17-8-11-20(14-24)25-15-17)29(27,28)21-12-9-19(23)10-13-21/h3-13,15,22H,2,16H2,1H3
InChIKeyLGRBLZUFVMDRFO-UHFFFAOYSA-N
MW425.94 g/mol
LogP4.95
Rot. Bonds7

About 4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide

4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide (PubChem CID 77244914) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide
PubChem CID77244914
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide
SMILESCCC(c1ccccc1)N(Cc1ccc(C#N)nc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O2S/c1-2-22(18-6-4-3-5-7-18)26(16-17-8-11-20(14-24)25-15-17)29(27,28)21-12-9-19(23)10-13-21/h3-13,15,22H,2,16H2,1H3
InChIKeyLGRBLZUFVMDRFO-UHFFFAOYSA-N
XLogP4.95
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide
CID 66978799
3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid
CID 67117598
4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid
CID 123657113
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate
CID 123906690
4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 58129247
6-cyano-N-ethyl-N-propan-2-ylpyridine-3-sulfonamide
CID 113230112
methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate
CID 77283525
4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 67117642
2-[(4-chlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]-2-phenylacetamide
CID 21075494
5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid
CID 77283495
2-[(4-chlorophenyl)sulfonyl-[[4-(thiadiazol-4-yl)phenyl]methyl]amino]-2-phenylacetamide
CID 21075505
N-[(2R)-butan-2-yl]-4-chloro-N-[(3R)-3-phenylbutyl]benzenesulfonamide
CID 124567549

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide (CID 77244914) is 4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide is CCC(c1ccccc1)N(Cc1ccc(C#N)nc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide?
The InChIKey is LGRBLZUFVMDRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-2-22(18-6-4-3-5-7-18)26(16-17-8-11-20(14-24)25-15-17)29(27,28)21-12-9-19(23)10-13-21/h3-13,15,22H,2,16H2,1H3.
What are the key properties of 4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide?
4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide has a molecular weight of 425.94 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide is sourced from PubChem (CID 77244914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).