(4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

C30H35N3O4S — CID 30128010

IUPAC(4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCOc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C30H35N3O4S/c1-23-15-16-26(37-2)22-28(23)38(35,36)33-17-9-14-27(33)30(34)32-20-18-31(19-21-32)29(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-13,15-16,22,27,29H,9,14,17-21H2,1-2H3/t27-/m1/s1
InChIKeyKSGCYUCZGZAYOV-HHHXNRCGSA-N
MW533.69 g/mol
LogP4.09
Rot. Bonds7

About (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 30128010) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID30128010
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCOc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C30H35N3O4S/c1-23-15-16-26(37-2)22-28(23)38(35,36)33-17-9-14-27(33)30(34)32-20-18-31(19-21-32)29(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-13,15-16,22,27,29H,9,14,17-21H2,1-2H3/t27-/m1/s1
InChIKeyKSGCYUCZGZAYOV-HHHXNRCGSA-N
XLogP4.09
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 30128051
(4-ethylpiperazin-1-yl)-[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 30128102
(2S)-N-benzhydryl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30128206
[4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 30128027
N-tert-butyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43888288
(2R)-N-tert-butyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127642
[(2S)-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285952
(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 30128117
(2S)-N-(2,6-difluorophenyl)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127867
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125062280
(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-naphthalen-1-ylpyrrolidine-2-carboxamide
CID 30127788
1-(5-methoxy-2-methylphenyl)sulfonyl-N-propylpyrrolidine-2-carboxamide
CID 43888284

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (CID 30128010) is (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is KSGCYUCZGZAYOV-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-23-15-16-26(37-2)22-28(23)38(35,36)33-17-9-14-27(33)30(34)32-20-18-31(19-21-32)29(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-13,15-16,22,27,29H,9,14,17-21H2,1-2H3/t27-/m1/s1.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 533.69 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 30128010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).