N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide

C25H35N3O3S — CID 26454802

IUPACN-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1cc(C(=O)NCc2ccc(CN(C)C)cc2)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C25H35N3O3S/c1-18-10-12-28(13-11-18)32(30,31)24-15-23(14-19(2)20(24)3)25(29)26-16-21-6-8-22(9-7-21)17-27(4)5/h6-9,14-15,18H,10-13,16-17H2,1-5H3,(H,26,29)
InChIKeyGNJUTAAFSDAFQX-UHFFFAOYSA-N
MW457.64 g/mol
LogP3.72
Rot. Bonds7

About N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide

N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 26454802) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID26454802
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC NameN-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1cc(C(=O)NCc2ccc(CN(C)C)cc2)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C25H35N3O3S/c1-18-10-12-28(13-11-18)32(30,31)24-15-23(14-19(2)20(24)3)25(29)26-16-21-6-8-22(9-7-21)17-27(4)5/h6-9,14-15,18H,10-13,16-17H2,1-5H3,(H,26,29)
InChIKeyGNJUTAAFSDAFQX-UHFFFAOYSA-N
XLogP3.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxyethyl)-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 78816617
N,N,3,4-tetramethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 51218909
N-[(4-carbamoylphenyl)methyl]-N-cyclopropyl-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 46579110
3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid
CID 119236545
3,4-dimethyl-N-[3-(methylamino)propyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119433268
N-[3-(2-methoxyethoxy)propyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 55407911
N-butan-2-yl-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 46521885
[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 17466177
3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-pyridin-4-ylbenzamide
CID 27700270
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 30860403
3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 28538953
(2-amino-2-oxoethyl) 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 27577234

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 26454802) is N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide is Cc1cc(C(=O)NCc2ccc(CN(C)C)cc2)cc(S(=O)(=O)N2CCC(C)CC2)c1C.
What is the InChIKey of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is GNJUTAAFSDAFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-18-10-12-28(13-11-18)32(30,31)24-15-23(14-19(2)20(24)3)25(29)26-16-21-6-8-22(9-7-21)17-27(4)5/h6-9,14-15,18H,10-13,16-17H2,1-5H3,(H,26,29).
What are the key properties of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 457.64 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 26454802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).