(1S)-1-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide

C35H29ClF3N3O4S — CID 154031706

About (1S)-1-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide

(1S)-1-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide (PubChem CID 154031706) has the molecular formula C35H29ClF3N3O4S and a molecular weight of 680.15 g/mol. Its IUPAC name is (1S)-1-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide.

Molecular Properties

• Compound Name: (1S)-1-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide
• PubChem CID: 154031706
• Molecular Formula: C35H29ClF3N3O4S
• Molecular Weight: 680.15 g/mol
• Exact Mass: 679.15
• IUPAC Name: (1S)-1-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide
• SMILES: COc1ccc(CN(c2ncccn2)S(=O)(=O)c2ccc3c(c2)CC[C@@H]3c2ccc(C(F)(F)F)cc2-c2ccc(Cl)cc2)c(OC)c1
• InChI: InChI=1S/C35H29ClF3N3O4S/c1-45-27-11-6-24(33(20-27)46-2)21-42(34-40-16-3-17-41-34)47(43,44)28-12-15-29-23(18-28)7-13-30(29)31-14-8-25(35(37,38)39)19-32(31)22-4-9-26(36)10-5-22/h3-6,8-12,14-20,30H,7,13,21H2,1-2H3/t30-/m0/s1
• InChIKey: BFZKNRCDVPERDO-PMERELPUSA-N
• XLogP: 8.31
• TPSA: 81.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.15
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide?

The IUPAC name of (1S)-1-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide (CID 154031706) is (1S)-1-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide.

What is the SMILES notation for (1S)-1-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide?

The canonical SMILES for (1S)-1-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide is COc1ccc(CN(c2ncccn2)S(=O)(=O)c2ccc3c(c2)CC[C@@H]3c2ccc(C(F)(F)F)cc2-c2ccc(Cl)cc2)c(OC)c1.

What is the InChIKey of (1S)-1-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide?

The InChIKey is BFZKNRCDVPERDO-PMERELPUSA-N. The full InChI is InChI=1S/C35H29ClF3N3O4S/c1-45-27-11-6-24(33(20-27)46-2)21-42(34-40-16-3-17-41-34)47(43,44)28-12-15-29-23(18-28)7-13-30(29)31-14-8-25(35(37,38)39)19-32(31)22-4-9-26(36)10-5-22/h3-6,8-12,14-20,30H,7,13,21H2,1-2H3/t30-/m0/s1.

What are the key properties of (1S)-1-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide?

(1S)-1-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide has a molecular weight of 680.15 g/mol, XLogP of 8.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide is sourced from PubChem (CID 154031706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).