N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline

C25H29N3O2S — CID 134589546

IUPACN-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline
SMILESCN1CCN(c2ccc(S(C)(=O)=O)c(NC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C25H29N3O2S/c1-27-15-17-28(18-16-27)22-13-14-24(31(2,29)30)23(19-22)26-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,19,25-26H,15-18H2,1-2H3
InChIKeyUNUQSSJEUSOZNO-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.04
Rot. Bonds6

About N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline

N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline (PubChem CID 134589546) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline
PubChem CID134589546
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC NameN-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline
SMILESCN1CCN(c2ccc(S(C)(=O)=O)c(NC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C25H29N3O2S/c1-27-15-17-28(18-16-27)22-13-14-24(31(2,29)30)23(19-22)26-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,19,25-26H,15-18H2,1-2H3
InChIKeyUNUQSSJEUSOZNO-UHFFFAOYSA-N
XLogP4.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(benzhydrylamino)-4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide
CID 134588766
N-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline
CID 134589280
1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol
CID 134589329
N-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline
CID 134588903
[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol
CID 139564494
N-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline
CID 134588857
2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile
CID 134588910
2-(3,5-difluorophenyl)sulfonyl-N-methyl-5-(4-methylpiperazin-1-yl)aniline
CID 18508888
5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline
CID 97046861
[2-chloro-5-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 155227664
2-amino-N-methyl-4-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 80645856
(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea
CID 169356616

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline?
The IUPAC name of N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline (CID 134589546) is N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline.
What is the SMILES notation for N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline?
The canonical SMILES for N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline is CN1CCN(c2ccc(S(C)(=O)=O)c(NC(c3ccccc3)c3ccccc3)c2)CC1.
What is the InChIKey of N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline?
The InChIKey is UNUQSSJEUSOZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-27-15-17-28(18-16-27)22-13-14-24(31(2,29)30)23(19-22)26-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,19,25-26H,15-18H2,1-2H3.
What are the key properties of N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline?
N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline has a molecular weight of 435.59 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline is sourced from PubChem (CID 134589546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).