N-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide

C26H28ClN3O3S — CID 112759604

IUPACN-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
SMILESCN1CCN(C(=O)c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C26H28ClN3O3S/c1-28-15-17-29(18-16-28)26(31)23-9-7-22(8-10-23)20-30(19-21-5-3-2-4-6-21)34(32,33)25-13-11-24(27)12-14-25/h2-14H,15-20H2,1H3
InChIKeyBAVDKAPVIXUPAG-UHFFFAOYSA-N
MW498.05 g/mol
LogP4.12
Rot. Bonds7

About N-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide

N-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide (PubChem CID 112759604) has the molecular formula C26H28ClN3O3S and a molecular weight of 498.05 g/mol. Its IUPAC name is N-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
PubChem CID112759604
Molecular FormulaC26H28ClN3O3S
Molecular Weight498.05 g/mol
Exact Mass497.15
IUPAC NameN-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
SMILESCN1CCN(C(=O)c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C26H28ClN3O3S/c1-28-15-17-29(18-16-28)26(31)23-9-7-22(8-10-23)20-30(19-21-5-3-2-4-6-21)34(32,33)25-13-11-24(27)12-14-25/h2-14H,15-20H2,1H3
InChIKeyBAVDKAPVIXUPAG-UHFFFAOYSA-N
XLogP4.12
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-methyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 53278707
N-benzyl-N-ethyl-4-(morpholine-4-carbonyl)benzenesulfonamide
CID 37478178
N-benzyl-4-chloro-N-[[4-[(propanoylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 26861330
N-[(4-chlorophenyl)methyl]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfinamide
CID 91049315
N-[(4-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 7388130
N-methyl-4-(4-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 2473147
4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2925027
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
CID 3517149
N-benzyl-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 3779168
N-benzyl-N-methyl-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046086
N-benzyl-4-chloro-N-[[4-(3-cyclopropylpropanoyl)phenyl]methyl]benzenesulfonamide
CID 58129138
2-[benzyl(methylsulfonyl)amino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 99967333

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide (CID 112759604) is N-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide is CN1CCN(C(=O)c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of N-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is BAVDKAPVIXUPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3S/c1-28-15-17-29(18-16-28)26(31)23-9-7-22(8-10-23)20-30(19-21-5-3-2-4-6-21)34(32,33)25-13-11-24(27)12-14-25/h2-14H,15-20H2,1H3.
What are the key properties of N-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
N-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 498.05 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 112759604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).