N-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

C27H31N3O4S — CID 68578304

IUPACN-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCOCCN1CCN(C(=O)c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C27H31N3O4S/c1-34-21-20-28-16-18-29(19-17-28)27(31)24-12-14-25(15-13-24)30(22-23-8-4-2-5-9-23)35(32,33)26-10-6-3-7-11-26/h2-15H,16-22H2,1H3
InChIKeyBNCNFNROTNPDQX-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.49
Rot. Bonds9

About N-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

N-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 68578304) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID68578304
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC NameN-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCOCCN1CCN(C(=O)c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C27H31N3O4S/c1-34-21-20-28-16-18-29(19-17-28)27(31)24-12-14-25(15-13-24)30(22-23-8-4-2-5-9-23)35(32,33)26-10-6-3-7-11-26/h2-15H,16-22H2,1H3
InChIKeyBNCNFNROTNPDQX-UHFFFAOYSA-N
XLogP3.49
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 67130558
N-benzyl-N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 21372396
N-phenyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 1100955
N-benzyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]methanesulfonamide
CID 23770767
N-[(3-chlorophenyl)methyl]-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 46180829
N-[4-[4-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 3119066
tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate
CID 68577697
4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid
CID 67529306
N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 10026885
N-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 50946897
(4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone
CID 55752420
2-(3-ethylsulfonylphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 136531550

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of N-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (CID 68578304) is N-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is COCCN1CCN(C(=O)c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of N-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is BNCNFNROTNPDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-34-21-20-28-16-18-29(19-17-28)27(31)24-12-14-25(15-13-24)30(22-23-8-4-2-5-9-23)35(32,33)26-10-6-3-7-11-26/h2-15H,16-22H2,1H3.
What are the key properties of N-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
N-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 493.63 g/mol, XLogP of 3.49, 9 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-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 68578304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).