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

C27H33Cl2N5O4S — CID 66785032

IUPAC[(3R,4S)-4-amino-1-(3,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILESCOCCCn1c(C2CCCN(C(=O)[C@@H]3CN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)C[C@H]3N)C2)nc2ccccc21
InChIInChI=1S/C27H33Cl2N5O4S/c1-38-13-5-12-34-25-8-3-2-7-24(25)31-26(34)18-6-4-11-32(15-18)27(35)20-16-33(17-23(20)30)39(36,37)19-9-10-21(28)22(29)14-19/h2-3,7-10,14,18,20,23H,4-6,11-13,15-17,30H2,1H3/t18?,20-,23-/m1/s1
InChIKeySLVGNCBBBVURQI-JSNZXPNTSA-N
MW594.57 g/mol
LogP3.73
Rot. Bonds8

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

[(3R,4S)-4-amino-1-(3,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 66785032) has the molecular formula C27H33Cl2N5O4S and a molecular weight of 594.57 g/mol. Its IUPAC name is [(3R,4S)-4-amino-1-(3,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3R,4S)-4-amino-1-(3,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
PubChem CID66785032
Molecular FormulaC27H33Cl2N5O4S
Molecular Weight594.57 g/mol
Exact Mass593.16
IUPAC Name[(3R,4S)-4-amino-1-(3,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILESCOCCCn1c(C2CCCN(C(=O)[C@@H]3CN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)C[C@H]3N)C2)nc2ccccc21
InChIInChI=1S/C27H33Cl2N5O4S/c1-38-13-5-12-34-25-8-3-2-7-24(25)31-26(34)18-6-4-11-32(15-18)27(35)20-16-33(17-23(20)30)39(36,37)19-9-10-21(28)22(29)14-19/h2-3,7-10,14,18,20,23H,4-6,11-13,15-17,30H2,1H3/t18?,20-,23-/m1/s1
InChIKeySLVGNCBBBVURQI-JSNZXPNTSA-N
XLogP3.73
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-amino-1-(3,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [(3R,4S)-4-amino-1-(3,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 66785032) is [(3R,4S)-4-amino-1-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [(3R,4S)-4-amino-1-(3,4-dichlorophenyl)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)c4ccc(Cl)c(Cl)c4)C[C@H]3N)C2)nc2ccccc21.
What is the InChIKey of [(3R,4S)-4-amino-1-(3,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is SLVGNCBBBVURQI-JSNZXPNTSA-N. The full InChI is InChI=1S/C27H33Cl2N5O4S/c1-38-13-5-12-34-25-8-3-2-7-24(25)31-26(34)18-6-4-11-32(15-18)27(35)20-16-33(17-23(20)30)39(36,37)19-9-10-21(28)22(29)14-19/h2-3,7-10,14,18,20,23H,4-6,11-13,15-17,30H2,1H3/t18?,20-,23-/m1/s1.
What are the key properties of [(3R,4S)-4-amino-1-(3,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
[(3R,4S)-4-amino-1-(3,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 594.57 g/mol, XLogP of 3.73, 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-(3,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 66785032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).