N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide

C26H29N3O3S — CID 27671578

IUPACN-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1C
InChIInChI=1S/C26H29N3O3S/c1-20-8-13-25(18-21(20)2)33(31,32)27-24-11-9-23(10-12-24)26(30)29-16-14-28(15-17-29)19-22-6-4-3-5-7-22/h3-13,18,27H,14-17,19H2,1-2H3
InChIKeyXCWSGGNXSZUQIW-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.06
Rot. Bonds6

About N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide

N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 27671578) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide
PubChem CID27671578
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC NameN-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1C
InChIInChI=1S/C26H29N3O3S/c1-20-8-13-25(18-21(20)2)33(31,32)27-24-11-9-23(10-12-24)26(30)29-16-14-28(15-17-29)19-22-6-4-3-5-7-22/h3-13,18,27H,14-17,19H2,1-2H3
InChIKeyXCWSGGNXSZUQIW-UHFFFAOYSA-N
XLogP4.06
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 35800211
N-(3,4-dimethylphenyl)-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 134014932
3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 26535449
N-[4-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 55646281
N-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 43009101
N-[1-[4-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]piperidin-4-yl]benzamide
CID 46678397
3,4-dimethyl-N-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]benzenesulfonamide
CID 56535834
N-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride
CID 119414705
4-(4-benzylpiperazine-1-carbonyl)-N-butan-2-ylbenzenesulfonamide
CID 55346373
(4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone
CID 55752420
N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2988153
4-fluoro-N-[4-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide
CID 55646338

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide (CID 27671578) is N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1C.
What is the InChIKey of N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is XCWSGGNXSZUQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-20-8-13-25(18-21(20)2)33(31,32)27-24-11-9-23(10-12-24)26(30)29-16-14-28(15-17-29)19-22-6-4-3-5-7-22/h3-13,18,27H,14-17,19H2,1-2H3.
What are the key properties of N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide?
N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 463.60 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 27671578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).