(4-benzhydrylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

C28H31N3O3S — CID 1033393

IUPAC(4-benzhydrylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H31N3O3S/c32-28(25-13-15-26(16-14-25)35(33,34)31-17-7-8-18-31)30-21-19-29(20-22-30)27(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,27H,7-8,17-22H2
InChIKeyKEPHIBFNQCBGJC-UHFFFAOYSA-N
MW489.64 g/mol
LogP4.02
Rot. Bonds6

About (4-benzhydrylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

(4-benzhydrylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 1033393) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID1033393
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name(4-benzhydrylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H31N3O3S/c32-28(25-13-15-26(16-14-25)35(33,34)31-17-7-8-18-31)30-21-19-29(20-22-30)27(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,27H,7-8,17-22H2
InChIKeyKEPHIBFNQCBGJC-UHFFFAOYSA-N
XLogP4.02
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
[4-(2-hydroxybenzoyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 55646192
[4-(benzenesulfonyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347167
N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 2972888
4-(4-benzhydrylpiperazine-1-carbonyl)-N-hydroxybenzamide
CID 10158784
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9495959
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 30156942
(4-benzhydrylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 1343328
N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide
CID 4275208
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 23741645
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 1033393) is (4-benzhydrylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is KEPHIBFNQCBGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c32-28(25-13-15-26(16-14-25)35(33,34)31-17-7-8-18-31)30-21-19-29(20-22-30)27(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,27H,7-8,17-22H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
(4-benzhydrylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 489.64 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 1033393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).