N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-1-[(3-methoxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide

C30H31N5O5S — CID 159212041

About N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-1-[(3-methoxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide

N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-1-[(3-methoxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide (PubChem CID 159212041) has the molecular formula C30H31N5O5S and a molecular weight of 573.68 g/mol. Its IUPAC name is N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-1-[(3-methoxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-1-[(3-methoxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide
• PubChem CID: 159212041
• Molecular Formula: C30H31N5O5S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.20
• IUPAC Name: N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-1-[(3-methoxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide
• SMILES: COc1cccc(CN2CCn3nc(C)c(C(=O)N[C@@H](C)c4ccc(C(=O)NS(=O)(=O)c5ccccc5)cc4)c32)c1
• InChI: InChI=1S/C30H31N5O5S/c1-20(23-12-14-24(15-13-23)28(36)33-41(38,39)26-10-5-4-6-11-26)31-29(37)27-21(2)32-35-17-16-34(30(27)35)19-22-8-7-9-25(18-22)40-3/h4-15,18,20H,16-17,19H2,1-3H3,(H,31,37)(H,33,36)/t20-/m0/s1
• InChIKey: KKOASUMUFYVUKX-FQEVSTJZSA-N
• XLogP: 3.83
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-1-[(3-methoxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide?

The IUPAC name of N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-1-[(3-methoxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide (CID 159212041) is N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-1-[(3-methoxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide.

What is the SMILES notation for N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-1-[(3-methoxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide?

The canonical SMILES for N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-1-[(3-methoxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide is COc1cccc(CN2CCn3nc(C)c(C(=O)N[C@@H](C)c4ccc(C(=O)NS(=O)(=O)c5ccccc5)cc4)c32)c1.

What is the InChIKey of N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-1-[(3-methoxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide?

The InChIKey is KKOASUMUFYVUKX-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H31N5O5S/c1-20(23-12-14-24(15-13-23)28(36)33-41(38,39)26-10-5-4-6-11-26)31-29(37)27-21(2)32-35-17-16-34(30(27)35)19-22-8-7-9-25(18-22)40-3/h4-15,18,20H,16-17,19H2,1-3H3,(H,31,37)(H,33,36)/t20-/m0/s1.

What are the key properties of N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-1-[(3-methoxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide?

N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-1-[(3-methoxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide has a molecular weight of 573.68 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-1-[(3-methoxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide is sourced from PubChem (CID 159212041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).