trans-(1S,2S)-N-[(3R)-3-[(3-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide

C30H28ClFN4O3S — CID 90765900

About trans-(1S,2S)-N-[(3R)-3-[(3-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide

trans-(1S,2S)-N-[(3R)-3-[(3-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 90765900) has the molecular formula C30H28ClFN4O3S and a molecular weight of 579.10 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(3R)-3-[(3-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[(3R)-3-[(3-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
• PubChem CID: 90765900
• Molecular Formula: C30H28ClFN4O3S
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.16
• IUPAC Name: trans-(1S,2S)-N-[(3R)-3-[(3-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
• SMILES: Cn1ccnc1CN(C(=O)[C@H]1C[C@@H]1c1cccc(F)c1)c1ccc2c(c1)[C@H](NS(=O)(=O)c1cccc(Cl)c1)CC2
• InChI: InChI=1S/C30H28ClFN4O3S/c1-35-13-12-33-29(35)18-36(30(37)27-17-25(27)20-4-2-6-22(32)14-20)23-10-8-19-9-11-28(26(19)16-23)34-40(38,39)24-7-3-5-21(31)15-24/h2-8,10,12-16,25,27-28,34H,9,11,17-18H2,1H3/t25-,27+,28-/m1/s1
• InChIKey: MDFCIKUQPJRSBD-FPNNDXFKSA-N
• XLogP: 5.52
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(3R)-3-[(3-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[(3R)-3-[(3-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (CID 90765900) is trans-(1S,2S)-N-[(3R)-3-[(3-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[(3R)-3-[(3-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[(3R)-3-[(3-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide is Cn1ccnc1CN(C(=O)[C@H]1C[C@@H]1c1cccc(F)c1)c1ccc2c(c1)[C@H](NS(=O)(=O)c1cccc(Cl)c1)CC2.

What is the InChIKey of trans-(1S,2S)-N-[(3R)-3-[(3-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?

The InChIKey is MDFCIKUQPJRSBD-FPNNDXFKSA-N. The full InChI is InChI=1S/C30H28ClFN4O3S/c1-35-13-12-33-29(35)18-36(30(37)27-17-25(27)20-4-2-6-22(32)14-20)23-10-8-19-9-11-28(26(19)16-23)34-40(38,39)24-7-3-5-21(31)15-24/h2-8,10,12-16,25,27-28,34H,9,11,17-18H2,1H3/t25-,27+,28-/m1/s1.

What are the key properties of trans-(1S,2S)-N-[(3R)-3-[(3-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?

trans-(1S,2S)-N-[(3R)-3-[(3-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 579.10 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[(3R)-3-[(3-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 90765900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).