N-[bis(4-chlorophenyl)methyl]-2-bromo-N-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide

C27H27BrCl2N2O3S — CID 166348288

IUPACN-[bis(4-chlorophenyl)methyl]-2-bromo-N-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCCN1S(=O)(=O)c1ccc(Br)c(C(=O)N(C)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H27BrCl2N2O3S/c1-18-5-3-4-16-32(18)36(34,35)23-14-15-25(28)24(17-23)27(33)31(2)26(19-6-10-21(29)11-7-19)20-8-12-22(30)13-9-20/h6-15,17-18,26H,3-5,16H2,1-2H3
InChIKeyIVQGZJACCDDZLR-UHFFFAOYSA-N
MW610.40 g/mol
LogP7.18
Rot. Bonds6

About N-[bis(4-chlorophenyl)methyl]-2-bromo-N-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-[bis(4-chlorophenyl)methyl]-2-bromo-N-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 166348288) has the molecular formula C27H27BrCl2N2O3S and a molecular weight of 610.40 g/mol. Its IUPAC name is N-[bis(4-chlorophenyl)methyl]-2-bromo-N-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[bis(4-chlorophenyl)methyl]-2-bromo-N-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID166348288
Molecular FormulaC27H27BrCl2N2O3S
Molecular Weight610.40 g/mol
Exact Mass608.03
IUPAC NameN-[bis(4-chlorophenyl)methyl]-2-bromo-N-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCCN1S(=O)(=O)c1ccc(Br)c(C(=O)N(C)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H27BrCl2N2O3S/c1-18-5-3-4-16-32(18)36(34,35)23-14-15-25(28)24(17-23)27(33)31(2)26(19-6-10-21(29)11-7-19)20-8-12-22(30)13-9-20/h6-15,17-18,26H,3-5,16H2,1-2H3
InChIKeyIVQGZJACCDDZLR-UHFFFAOYSA-N
XLogP7.18
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.40
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
N,2-dimethyl-5-(2-methylpiperidin-1-yl)sulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 55550998
1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane
CID 113242607
1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane
CID 106612325
2-bromo-N-[(4-bromophenyl)-(4-chlorophenyl)methyl]-5-(ethylsulfamoyl)-N-methylbenzamide
CID 166353123
(2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine
CID 2239887
1-(3,4-difluorophenyl)sulfonyl-2-methylpiperidine
CID 3701058
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119384497
1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine
CID 21364435
N-(4-chlorophenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8762440
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119384496
2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
CID 43107737

Frequently Asked Questions

What is the IUPAC name of N-[bis(4-chlorophenyl)methyl]-2-bromo-N-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[bis(4-chlorophenyl)methyl]-2-bromo-N-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 166348288) is N-[bis(4-chlorophenyl)methyl]-2-bromo-N-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[bis(4-chlorophenyl)methyl]-2-bromo-N-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[bis(4-chlorophenyl)methyl]-2-bromo-N-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCCCN1S(=O)(=O)c1ccc(Br)c(C(=O)N(C)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[bis(4-chlorophenyl)methyl]-2-bromo-N-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is IVQGZJACCDDZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrCl2N2O3S/c1-18-5-3-4-16-32(18)36(34,35)23-14-15-25(28)24(17-23)27(33)31(2)26(19-6-10-21(29)11-7-19)20-8-12-22(30)13-9-20/h6-15,17-18,26H,3-5,16H2,1-2H3.
What are the key properties of N-[bis(4-chlorophenyl)methyl]-2-bromo-N-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide?
N-[bis(4-chlorophenyl)methyl]-2-bromo-N-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 610.40 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-chlorophenyl)methyl]-2-bromo-N-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 166348288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).