1-[3-chloro-4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea

C31H32ClF2N5O5S3 — CID 66740489

About 1-[3-chloro-4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea

1-[3-chloro-4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea (PubChem CID 66740489) has the molecular formula C31H32ClF2N5O5S3 and a molecular weight of 724.28 g/mol. Its IUPAC name is 1-[3-chloro-4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
• PubChem CID: 66740489
• Molecular Formula: C31H32ClF2N5O5S3
• Molecular Weight: 724.28 g/mol
• Exact Mass: 723.12
• IUPAC Name: 1-[3-chloro-4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
• SMILES: CC(C)(c1ccc(S(C)(=O)=O)cc1)c1cnc(SCc2ccc(S(=O)(=O)NC(=O)NN3CCCC3)cc2Cl)n1-c1ccc(F)c(F)c1
• InChI: InChI=1S/C31H32ClF2N5O5S3/c1-31(2,21-7-11-23(12-8-21)46(3,41)42)28-18-35-30(39(28)22-9-13-26(33)27(34)16-22)45-19-20-6-10-24(17-25(20)32)47(43,44)37-29(40)36-38-14-4-5-15-38/h6-13,16-18H,4-5,14-15,19H2,1-3H3,(H2,36,37,40)
• InChIKey: CSNNCVCVNCTFIC-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 130.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.28
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea?

The IUPAC name of 1-[3-chloro-4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea (CID 66740489) is 1-[3-chloro-4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea.

What is the SMILES notation for 1-[3-chloro-4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea?

The canonical SMILES for 1-[3-chloro-4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea is CC(C)(c1ccc(S(C)(=O)=O)cc1)c1cnc(SCc2ccc(S(=O)(=O)NC(=O)NN3CCCC3)cc2Cl)n1-c1ccc(F)c(F)c1.

What is the InChIKey of 1-[3-chloro-4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea?

The InChIKey is CSNNCVCVNCTFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF2N5O5S3/c1-31(2,21-7-11-23(12-8-21)46(3,41)42)28-18-35-30(39(28)22-9-13-26(33)27(34)16-22)45-19-20-6-10-24(17-25(20)32)47(43,44)37-29(40)36-38-14-4-5-15-38/h6-13,16-18H,4-5,14-15,19H2,1-3H3,(H2,36,37,40).

What are the key properties of 1-[3-chloro-4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea?

1-[3-chloro-4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea has a molecular weight of 724.28 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea is sourced from PubChem (CID 66740489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).