N-(4-methylphenyl)-3-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide

C29H29N3O3S — CID 166193591

IUPACN-(4-methylphenyl)-3-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)c2)cc1
InChIInChI=1S/C29H29N3O3S/c1-22-12-14-26(15-13-22)30-36(34,35)27-10-5-8-24(20-27)29(33)32-18-16-31(17-19-32)21-25-9-4-7-23-6-2-3-11-28(23)25/h2-15,20,30H,16-19,21H2,1H3
InChIKeyWZMQHSVLZZQZOU-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.91
Rot. Bonds6

About N-(4-methylphenyl)-3-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide

N-(4-methylphenyl)-3-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 166193591) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID166193591
Molecular FormulaC29H29N3O3S
Molecular Weight499.64 g/mol
Exact Mass499.19
IUPAC NameN-(4-methylphenyl)-3-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)c2)cc1
InChIInChI=1S/C29H29N3O3S/c1-22-12-14-26(15-13-22)30-36(34,35)27-10-5-8-24(20-27)29(33)32-18-16-31(17-19-32)21-25-9-4-7-23-6-2-3-11-28(23)25/h2-15,20,30H,16-19,21H2,1H3
InChIKeyWZMQHSVLZZQZOU-UHFFFAOYSA-N
XLogP4.91
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 2361079
3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 24982887
N-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 34743760
N-(4-methylphenyl)-3-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55976998
3-(4-ethylpiperazine-1-carbonyl)-N-(3-methylphenyl)benzenesulfonamide
CID 9336389
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 25390858
N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 8641874
3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 55956075
3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide
CID 56919558
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
N-(3-methylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 24981729
N-(4-acetylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946202

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(4-methylphenyl)-3-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide (CID 166193591) is N-(4-methylphenyl)-3-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(4-methylphenyl)-3-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(4-methylphenyl)-3-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)c2)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is WZMQHSVLZZQZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-22-12-14-26(15-13-22)30-36(34,35)27-10-5-8-24(20-27)29(33)32-18-16-31(17-19-32)21-25-9-4-7-23-6-2-3-11-28(23)25/h2-15,20,30H,16-19,21H2,1H3.
What are the key properties of N-(4-methylphenyl)-3-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
N-(4-methylphenyl)-3-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 499.64 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 166193591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).