5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-(4-butylpiperazin-1-yl)sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide

C28H42N6O5S2 — CID 175806747

IUPAC5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-(4-butylpiperazin-1-yl)sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
SMILESCCCCN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(CN4CC(CN)C4)ccc3N(C)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C28H42N6O5S2/c1-4-5-12-32-13-15-34(16-14-32)41(38,39)25-9-7-24(8-10-25)30-28(35)26-17-22(19-33-20-23(18-29)21-33)6-11-27(26)31(2)40(3,36)37/h6-11,17,23H,4-5,12-16,18-21,29H2,1-3H3,(H,30,35)
InChIKeyWMXKASOVTJUADB-UHFFFAOYSA-N
MW606.82 g/mol
LogP1.83
Rot. Bonds12

About 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-(4-butylpiperazin-1-yl)sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide

5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-(4-butylpiperazin-1-yl)sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 175806747) has the molecular formula C28H42N6O5S2 and a molecular weight of 606.82 g/mol. Its IUPAC name is 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-(4-butylpiperazin-1-yl)sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

Compound Name5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-(4-butylpiperazin-1-yl)sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
PubChem CID175806747
Molecular FormulaC28H42N6O5S2
Molecular Weight606.82 g/mol
Exact Mass606.27
IUPAC Name5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-(4-butylpiperazin-1-yl)sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
SMILESCCCCN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(CN4CC(CN)C4)ccc3N(C)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C28H42N6O5S2/c1-4-5-12-32-13-15-34(16-14-32)41(38,39)25-9-7-24(8-10-25)30-28(35)26-17-22(19-33-20-23(18-29)21-33)6-11-27(26)31(2)40(3,36)37/h6-11,17,23H,4-5,12-16,18-21,29H2,1-3H3,(H,30,35)
InChIKeyWMXKASOVTJUADB-UHFFFAOYSA-N
XLogP1.83
TPSA136.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.82
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(3-methylbutyl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide
CID 166075184
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 1007928
5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172726293
N-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172831988
N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172857480
1-N-[2-(2-aminoethylamino)ethyl]-3-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175806909
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925181
N-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1342008
N-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2902107
5-[[(2-aminoacetyl)amino]methyl]-N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide;tert-butyl-[2-[[3-[[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamic acid;hydrochloride
CID 175806945
butyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43925792
tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate
CID 172748339

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-(4-butylpiperazin-1-yl)sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
The IUPAC name of 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-(4-butylpiperazin-1-yl)sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide (CID 175806747) is 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-(4-butylpiperazin-1-yl)sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide.
What is the SMILES notation for 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-(4-butylpiperazin-1-yl)sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
The canonical SMILES for 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-(4-butylpiperazin-1-yl)sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide is CCCCN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(CN4CC(CN)C4)ccc3N(C)S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-(4-butylpiperazin-1-yl)sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
The InChIKey is WMXKASOVTJUADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O5S2/c1-4-5-12-32-13-15-34(16-14-32)41(38,39)25-9-7-24(8-10-25)30-28(35)26-17-22(19-33-20-23(18-29)21-33)6-11-27(26)31(2)40(3,36)37/h6-11,17,23H,4-5,12-16,18-21,29H2,1-3H3,(H,30,35).
What are the key properties of 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-(4-butylpiperazin-1-yl)sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-(4-butylpiperazin-1-yl)sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 606.82 g/mol, XLogP of 1.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-(4-butylpiperazin-1-yl)sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 175806747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).