2-methyl-5-(4-methylphenyl)sulfonyl-N-[(1S,2R)-2-phenylcyclopropyl]benzenesulfonamide

C23H23NO4S2 — CID 57462877

IUPAC2-methyl-5-(4-methylphenyl)sulfonyl-N-[(1S,2R)-2-phenylcyclopropyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(C)c(S(=O)(=O)N[C@H]3C[C@@H]3c3ccccc3)c2)cc1
InChIInChI=1S/C23H23NO4S2/c1-16-8-11-19(12-9-16)29(25,26)20-13-10-17(2)23(14-20)30(27,28)24-22-15-21(22)18-6-4-3-5-7-18/h3-14,21-22,24H,15H2,1-2H3/t21-,22+/m1/s1
InChIKeyDPZBIIAOQQYTJU-YADHBBJMSA-N
MW441.57 g/mol
LogP3.97
Rot. Bonds6

About 2-methyl-5-(4-methylphenyl)sulfonyl-N-[(1S,2R)-2-phenylcyclopropyl]benzenesulfonamide

2-methyl-5-(4-methylphenyl)sulfonyl-N-[(1S,2R)-2-phenylcyclopropyl]benzenesulfonamide (PubChem CID 57462877) has the molecular formula C23H23NO4S2 and a molecular weight of 441.57 g/mol. Its IUPAC name is 2-methyl-5-(4-methylphenyl)sulfonyl-N-[(1S,2R)-2-phenylcyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-(4-methylphenyl)sulfonyl-N-[(1S,2R)-2-phenylcyclopropyl]benzenesulfonamide
PubChem CID57462877
Molecular FormulaC23H23NO4S2
Molecular Weight441.57 g/mol
Exact Mass441.11
IUPAC Name2-methyl-5-(4-methylphenyl)sulfonyl-N-[(1S,2R)-2-phenylcyclopropyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(C)c(S(=O)(=O)N[C@H]3C[C@@H]3c3ccccc3)c2)cc1
InChIInChI=1S/C23H23NO4S2/c1-16-8-11-19(12-9-16)29(25,26)20-13-10-17(2)23(14-20)30(27,28)24-22-15-21(22)18-6-4-3-5-7-18/h3-14,21-22,24H,15H2,1-2H3/t21-,22+/m1/s1
InChIKeyDPZBIIAOQQYTJU-YADHBBJMSA-N
XLogP3.97
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylphenyl)sulfonyl-N-[(1S,2R)-2-phenylcyclopropyl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-(4-methylphenyl)sulfonyl-N-[(1S,2R)-2-phenylcyclopropyl]benzenesulfonamide (CID 57462877) is 2-methyl-5-(4-methylphenyl)sulfonyl-N-[(1S,2R)-2-phenylcyclopropyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-(4-methylphenyl)sulfonyl-N-[(1S,2R)-2-phenylcyclopropyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-(4-methylphenyl)sulfonyl-N-[(1S,2R)-2-phenylcyclopropyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)c2ccc(C)c(S(=O)(=O)N[C@H]3C[C@@H]3c3ccccc3)c2)cc1.
What is the InChIKey of 2-methyl-5-(4-methylphenyl)sulfonyl-N-[(1S,2R)-2-phenylcyclopropyl]benzenesulfonamide?
The InChIKey is DPZBIIAOQQYTJU-YADHBBJMSA-N. The full InChI is InChI=1S/C23H23NO4S2/c1-16-8-11-19(12-9-16)29(25,26)20-13-10-17(2)23(14-20)30(27,28)24-22-15-21(22)18-6-4-3-5-7-18/h3-14,21-22,24H,15H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of 2-methyl-5-(4-methylphenyl)sulfonyl-N-[(1S,2R)-2-phenylcyclopropyl]benzenesulfonamide?
2-methyl-5-(4-methylphenyl)sulfonyl-N-[(1S,2R)-2-phenylcyclopropyl]benzenesulfonamide has a molecular weight of 441.57 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylphenyl)sulfonyl-N-[(1S,2R)-2-phenylcyclopropyl]benzenesulfonamide is sourced from PubChem (CID 57462877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).