4-chloro-N-[(1S,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide

C14H17ClN4O2S2 — CID 2146802

IUPAC4-chloro-N-[(1S,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCCC[C@H]1Sc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN4O2S2/c15-10-5-7-11(8-6-10)23(20,21)19-12-3-1-2-4-13(12)22-14-16-9-17-18-14/h5-9,12-13,19H,1-4H2,(H,16,17,18)/t12-,13+/m0/s1
InChIKeyGXEWUUITLOWOEN-QWHCGFSZSA-N
MW372.90 g/mol
LogP2.84
Rot. Bonds5

About 4-chloro-N-[(1S,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide

4-chloro-N-[(1S,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide (PubChem CID 2146802) has the molecular formula C14H17ClN4O2S2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 4-chloro-N-[(1S,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1S,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide
PubChem CID2146802
Molecular FormulaC14H17ClN4O2S2
Molecular Weight372.90 g/mol
Exact Mass372.05
IUPAC Name4-chloro-N-[(1S,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCCC[C@H]1Sc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN4O2S2/c15-10-5-7-11(8-6-10)23(20,21)19-12-3-1-2-4-13(12)22-14-16-9-17-18-14/h5-9,12-13,19H,1-4H2,(H,16,17,18)/t12-,13+/m0/s1
InChIKeyGXEWUUITLOWOEN-QWHCGFSZSA-N
XLogP2.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 2345306
CID 2345306
CID 2948003
CID 2948003
CID 2942218
CID 2942218
CID 1086088
CID 1086088
CID 2948310
CID 2948310
CID 2345308
CID 2345308
CID 3837277
CID 3837277
CID 4064861
CID 4064861
CID 3936260
CID 3936260
CID 1081830
CID 1081830
CID 1081831
CID 1081831
CID 1081832
CID 1081832

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1S,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide (CID 2146802) is 4-chloro-N-[(1S,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1S,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1S,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide is O=S(=O)(N[C@H]1CCCC[C@H]1Sc1ncn[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1S,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide?
The InChIKey is GXEWUUITLOWOEN-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H17ClN4O2S2/c15-10-5-7-11(8-6-10)23(20,21)19-12-3-1-2-4-13(12)22-14-16-9-17-18-14/h5-9,12-13,19H,1-4H2,(H,16,17,18)/t12-,13+/m0/s1.
What are the key properties of 4-chloro-N-[(1S,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide?
4-chloro-N-[(1S,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide has a molecular weight of 372.90 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 2146802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).