3-chloro-4-cyano-N-[(3S)-piperidin-3-yl]benzenesulfonamide

C12H14ClN3O2S — CID 104982589

IUPAC3-chloro-4-cyano-N-[(3S)-piperidin-3-yl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)N[C@H]2CCCNC2)cc1Cl
InChIInChI=1S/C12H14ClN3O2S/c13-12-6-11(4-3-9(12)7-14)19(17,18)16-10-2-1-5-15-8-10/h3-4,6,10,15-16H,1-2,5,8H2/t10-/m0/s1
InChIKeyBNHGHKWOLWIIBN-JTQLQIEISA-N
MW299.78 g/mol
LogP1.24
Rot. Bonds3

About 3-chloro-4-cyano-N-[(3S)-piperidin-3-yl]benzenesulfonamide

3-chloro-4-cyano-N-[(3S)-piperidin-3-yl]benzenesulfonamide (PubChem CID 104982589) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-[(3S)-piperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-[(3S)-piperidin-3-yl]benzenesulfonamide
PubChem CID104982589
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name3-chloro-4-cyano-N-[(3S)-piperidin-3-yl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)N[C@H]2CCCNC2)cc1Cl
InChIInChI=1S/C12H14ClN3O2S/c13-12-6-11(4-3-9(12)7-14)19(17,18)16-10-2-1-5-15-8-10/h3-4,6,10,15-16H,1-2,5,8H2/t10-/m0/s1
InChIKeyBNHGHKWOLWIIBN-JTQLQIEISA-N
XLogP1.24
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-Chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 2452153
N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-cyanobenzenesulfonamide
CID 16561851
N-(2-amino-2-methylpropyl)-3-chloro-4-cyanobenzenesulfonamide
CID 75431034
4-[(3R)-3-aminopiperidin-1-yl]sulfonyl-2-chlorobenzonitrile
CID 99596712
2-chloro-4-cyano-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 99718614
1-(2-chlorophenyl)-N-(2-methylpiperidin-3-yl)methanesulfonamide
CID 132307777
1-[3-Chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-4-ium
CID 2452152
[1-(3-Chloro-4-methylphenyl)sulfonyl-4-fluoropiperidin-4-yl]methanamine
CID 21036973
3-chloro-4-cyano-N-[3-(trifluoromethyl)cyclohexyl]benzenesulfonamide
CID 55704925
3-chloro-4-cyano-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 56209599
4-chloro-N-piperidin-3-yl-3-(trifluoromethyl)benzenesulfonamide
CID 63321127
4-chloro-N-[(3R)-piperidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 104645676

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-[(3S)-piperidin-3-yl]benzenesulfonamide (CID 104982589) is 3-chloro-4-cyano-N-[(3S)-piperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-[(3S)-piperidin-3-yl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)N[C@H]2CCCNC2)cc1Cl.
What is the InChIKey of 3-chloro-4-cyano-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
The InChIKey is BNHGHKWOLWIIBN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c13-12-6-11(4-3-9(12)7-14)19(17,18)16-10-2-1-5-15-8-10/h3-4,6,10,15-16H,1-2,5,8H2/t10-/m0/s1.
What are the key properties of 3-chloro-4-cyano-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
3-chloro-4-cyano-N-[(3S)-piperidin-3-yl]benzenesulfonamide has a molecular weight of 299.78 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-[(3S)-piperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 104982589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).