N-benzyl-N-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

C30H34N4O4S — CID 67130558

IUPACN-benzyl-N-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESO=C(CN1CCN(C(=O)c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1)N1CCCC1
InChIInChI=1S/C30H34N4O4S/c35-29(32-17-7-8-18-32)24-31-19-21-33(22-20-31)30(36)26-13-15-27(16-14-26)34(23-25-9-3-1-4-10-25)39(37,38)28-11-5-2-6-12-28/h1-6,9-16H,7-8,17-24H2
InChIKeyNBMIIDYICRWXPW-UHFFFAOYSA-N
MW546.69 g/mol
LogP3.46
Rot. Bonds8

About N-benzyl-N-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

N-benzyl-N-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 67130558) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is N-benzyl-N-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID67130558
Molecular FormulaC30H34N4O4S
Molecular Weight546.69 g/mol
Exact Mass546.23
IUPAC NameN-benzyl-N-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESO=C(CN1CCN(C(=O)c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1)N1CCCC1
InChIInChI=1S/C30H34N4O4S/c35-29(32-17-7-8-18-32)24-31-19-21-33(22-20-31)30(36)26-13-15-27(16-14-26)34(23-25-9-3-1-4-10-25)39(37,38)28-11-5-2-6-12-28/h1-6,9-16H,7-8,17-24H2
InChIKeyNBMIIDYICRWXPW-UHFFFAOYSA-N
XLogP3.46
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 1100955
N-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 68578304
N-benzyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]methanesulfonamide
CID 23770767
N-benzyl-N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 21372396
N-[(3-chlorophenyl)methyl]-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 46180829
1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 35610437
N-methoxy-N-methyl-4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55441976
N-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 50946897
2-[4-(4-phenoxybenzoyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 8893050
2-[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 119833975
N-[4-[4-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 3119066
4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]benzamide
CID 32693348

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of N-benzyl-N-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (CID 67130558) is N-benzyl-N-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-N-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is O=C(CN1CCN(C(=O)c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1)N1CCCC1.
What is the InChIKey of N-benzyl-N-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is NBMIIDYICRWXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S/c35-29(32-17-7-8-18-32)24-31-19-21-33(22-20-31)30(36)26-13-15-27(16-14-26)34(23-25-9-3-1-4-10-25)39(37,38)28-11-5-2-6-12-28/h1-6,9-16H,7-8,17-24H2.
What are the key properties of N-benzyl-N-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
N-benzyl-N-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 546.69 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 67130558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).