2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide

C15H13ClN2O2S — CID 104918937

IUPAC2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1cc(C#N)ccc1Cl)c1ccccc1
InChIInChI=1S/C15H13ClN2O2S/c1-11(13-5-3-2-4-6-13)18-21(19,20)15-9-12(10-17)7-8-14(15)16/h2-9,11,18H,1H3/t11-/m0/s1
InChIKeyNYZQSSSVVCALKG-NSHDSACASA-N
MW320.80 g/mol
LogP3.25
Rot. Bonds4

About 2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide

2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide (PubChem CID 104918937) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide
PubChem CID104918937
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1cc(C#N)ccc1Cl)c1ccccc1
InChIInChI=1S/C15H13ClN2O2S/c1-11(13-5-3-2-4-6-13)18-21(19,20)15-9-12(10-17)7-8-14(15)16/h2-9,11,18H,1H3/t11-/m0/s1
InChIKeyNYZQSSSVVCALKG-NSHDSACASA-N
XLogP3.25
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-cyano-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 104919359
5-amino-2-chloro-N-(1-phenylethyl)benzenesulfonamide
CID 43094138
2-chloro-5-cyano-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 80704766
2-chloro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzenesulfonamide
CID 2412388
2-chloro-5-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 80704573
2-chloro-5-cyano-N-(1-cyclopentylethyl)benzenesulfonamide
CID 80703898
4-chloro-N-(1-phenylethyl)naphthalene-1-sulfonamide
CID 91670103
2-chloro-5-(2-chloroacetyl)-N-(1-phenylethyl)benzenesulfonamide
CID 86735248
2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide
CID 80704020
2-chloro-5-cyano-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104868959
2-chloro-5-cyano-N-(2-cyanopropyl)benzenesulfonamide
CID 80704391
2,5-dichloro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 22201161

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide (CID 104918937) is 2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1cc(C#N)ccc1Cl)c1ccccc1.
What is the InChIKey of 2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide?
The InChIKey is NYZQSSSVVCALKG-NSHDSACASA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-11(13-5-3-2-4-6-13)18-21(19,20)15-9-12(10-17)7-8-14(15)16/h2-9,11,18H,1H3/t11-/m0/s1.
What are the key properties of 2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide?
2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide has a molecular weight of 320.80 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 104918937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).