4-methyl-N-[(1R,2R)-2-(4-nitrophenyl)sulfanylcyclohexyl]benzenesulfonamide

C19H22N2O4S2 — CID 122370789

IUPAC4-methyl-N-[(1R,2R)-2-(4-nitrophenyl)sulfanylcyclohexyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H22N2O4S2/c1-14-6-12-17(13-7-14)27(24,25)20-18-4-2-3-5-19(18)26-16-10-8-15(9-11-16)21(22)23/h6-13,18-20H,2-5H2,1H3/t18-,19-/m1/s1
InChIKeyKHDUTQQHNCSRDD-RTBURBONSA-N
MW406.53 g/mol
LogP4.29
Rot. Bonds6

About 4-methyl-N-[(1R,2R)-2-(4-nitrophenyl)sulfanylcyclohexyl]benzenesulfonamide

4-methyl-N-[(1R,2R)-2-(4-nitrophenyl)sulfanylcyclohexyl]benzenesulfonamide (PubChem CID 122370789) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-methyl-N-[(1R,2R)-2-(4-nitrophenyl)sulfanylcyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(1R,2R)-2-(4-nitrophenyl)sulfanylcyclohexyl]benzenesulfonamide
PubChem CID122370789
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name4-methyl-N-[(1R,2R)-2-(4-nitrophenyl)sulfanylcyclohexyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H22N2O4S2/c1-14-6-12-17(13-7-14)27(24,25)20-18-4-2-3-5-19(18)26-16-10-8-15(9-11-16)21(22)23/h6-13,18-20H,2-5H2,1H3/t18-,19-/m1/s1
InChIKeyKHDUTQQHNCSRDD-RTBURBONSA-N
XLogP4.29
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R,2R)-2-(4-nitrophenyl)sulfanylcyclohexyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(1R,2R)-2-(4-nitrophenyl)sulfanylcyclohexyl]benzenesulfonamide (CID 122370789) is 4-methyl-N-[(1R,2R)-2-(4-nitrophenyl)sulfanylcyclohexyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(1R,2R)-2-(4-nitrophenyl)sulfanylcyclohexyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(1R,2R)-2-(4-nitrophenyl)sulfanylcyclohexyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2Sc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-methyl-N-[(1R,2R)-2-(4-nitrophenyl)sulfanylcyclohexyl]benzenesulfonamide?
The InChIKey is KHDUTQQHNCSRDD-RTBURBONSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-14-6-12-17(13-7-14)27(24,25)20-18-4-2-3-5-19(18)26-16-10-8-15(9-11-16)21(22)23/h6-13,18-20H,2-5H2,1H3/t18-,19-/m1/s1.
What are the key properties of 4-methyl-N-[(1R,2R)-2-(4-nitrophenyl)sulfanylcyclohexyl]benzenesulfonamide?
4-methyl-N-[(1R,2R)-2-(4-nitrophenyl)sulfanylcyclohexyl]benzenesulfonamide has a molecular weight of 406.53 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R,2R)-2-(4-nitrophenyl)sulfanylcyclohexyl]benzenesulfonamide is sourced from PubChem (CID 122370789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).