[(3R,4S)-4-amino-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

About [(3R,4S)-4-amino-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[(3R,4S)-4-amino-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 66785982) has the molecular formula C27H34ClN5O4S and a molecular weight of 560.12 g/mol. Its IUPAC name is [(3R,4S)-4-amino-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name	[(3R,4S)-4-amino-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
PubChem CID	66785982
Molecular Formula	C27H34ClN5O4S
Molecular Weight	560.12 g/mol
Exact Mass	559.20
IUPAC Name	[(3R,4S)-4-amino-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILES	COCCCn1c(C2CCCN(C(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4Cl)C[C@H]3N)C2)nc2ccccc21
InChI	InChI=1S/C27H34ClN5O4S/c1-37-15-7-14-33-24-11-4-3-10-23(24)30-26(33)19-8-6-13-31(16-19)27(34)20-17-32(18-22(20)29)38(35,36)25-12-5-2-9-21(25)28/h2-5,9-12,19-20,22H,6-8,13-18,29H2,1H3/t19?,20-,22-/m1/s1
InChIKey	BMJQAYOPCOVAJA-NQUCAWMESA-N
XLogP	3.08
TPSA	110.76 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.12
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-amino-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [(3R,4S)-4-amino-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 66785982) is [(3R,4S)-4-amino-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [(3R,4S)-4-amino-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [(3R,4S)-4-amino-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is COCCCn1c(C2CCCN(C(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4Cl)C[C@H]3N)C2)nc2ccccc21.

What is the InChIKey of [(3R,4S)-4-amino-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is BMJQAYOPCOVAJA-NQUCAWMESA-N. The full InChI is InChI=1S/C27H34ClN5O4S/c1-37-15-7-14-33-24-11-4-3-10-23(24)30-26(33)19-8-6-13-31(16-19)27(34)20-17-32(18-22(20)29)38(35,36)25-12-5-2-9-21(25)28/h2-5,9-12,19-20,22H,6-8,13-18,29H2,1H3/t19?,20-,22-/m1/s1.

What are the key properties of [(3R,4S)-4-amino-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

[(3R,4S)-4-amino-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 560.12 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-amino-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 66785982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).