(S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2-methoxy-5-methylphenyl)methyl]-2-methylpropane-2-sulfinamide

C27H30N2O4S2 — CID 153404484

About (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2-methoxy-5-methylphenyl)methyl]-2-methylpropane-2-sulfinamide

(S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2-methoxy-5-methylphenyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 153404484) has the molecular formula C27H30N2O4S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2-methoxy-5-methylphenyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2-methoxy-5-methylphenyl)methyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 153404484
• Molecular Formula: C27H30N2O4S2
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.16
• IUPAC Name: (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2-methoxy-5-methylphenyl)methyl]-2-methylpropane-2-sulfinamide
• SMILES: COc1ccc(C)cc1[C@@H](N[S@@](=O)C(C)(C)C)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H30N2O4S2/c1-19-15-16-25(33-5)22(17-19)26(28-34(30)27(2,3)4)24-18-20-11-9-10-14-23(20)29(24)35(31,32)21-12-7-6-8-13-21/h6-18,26,28H,1-5H3/t26-,34+/m1/s1
• InChIKey: QHWAJJXTTRKGCF-SFRLIIPVSA-N
• XLogP: 5.34
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2-methoxy-5-methylphenyl)methyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2-methoxy-5-methylphenyl)methyl]-2-methylpropane-2-sulfinamide (CID 153404484) is (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2-methoxy-5-methylphenyl)methyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2-methoxy-5-methylphenyl)methyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2-methoxy-5-methylphenyl)methyl]-2-methylpropane-2-sulfinamide is COc1ccc(C)cc1[C@@H](N[S@@](=O)C(C)(C)C)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.

What is the InChIKey of (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2-methoxy-5-methylphenyl)methyl]-2-methylpropane-2-sulfinamide?

The InChIKey is QHWAJJXTTRKGCF-SFRLIIPVSA-N. The full InChI is InChI=1S/C27H30N2O4S2/c1-19-15-16-25(33-5)22(17-19)26(28-34(30)27(2,3)4)24-18-20-11-9-10-14-23(20)29(24)35(31,32)21-12-7-6-8-13-21/h6-18,26,28H,1-5H3/t26-,34+/m1/s1.

What are the key properties of (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2-methoxy-5-methylphenyl)methyl]-2-methylpropane-2-sulfinamide?

(S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2-methoxy-5-methylphenyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 510.68 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2-methoxy-5-methylphenyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 153404484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).