N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide

C23H36FN3O3S — CID 60585979

IUPACN-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
SMILESCN(C)CCN(CC1CCCCC1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C23H36FN3O3S/c1-25(2)15-16-26(18-19-9-5-3-6-10-19)23(28)20-11-12-21(24)22(17-20)31(29,30)27-13-7-4-8-14-27/h11-12,17,19H,3-10,13-16,18H2,1-2H3
InChIKeyBMCRLSYNOBHWPE-UHFFFAOYSA-N
MW453.62 g/mol
LogP3.58
Rot. Bonds8

About N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide

N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 60585979) has the molecular formula C23H36FN3O3S and a molecular weight of 453.62 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
PubChem CID60585979
Molecular FormulaC23H36FN3O3S
Molecular Weight453.62 g/mol
Exact Mass453.25
IUPAC NameN-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
SMILESCN(C)CCN(CC1CCCCC1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C23H36FN3O3S/c1-25(2)15-16-26(18-19-9-5-3-6-10-19)23(28)20-11-12-21(24)22(17-20)31(29,30)27-13-7-4-8-14-27/h11-12,17,19H,3-10,13-16,18H2,1-2H3
InChIKeyBMCRLSYNOBHWPE-UHFFFAOYSA-N
XLogP3.58
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55779819
4-fluoro-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 2380936
N-[(4-ethylphenyl)methyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 34890345
N-cyclopropyl-4-fluoro-N-(3-methylbutan-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 55624988
N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 56822562
4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 26619396
4-fluoro-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 26994062
N-butyl-1-(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)-N-methylpiperidine-4-carboxamide
CID 55836283
(2-ethylpiperidin-1-yl)-(4-fluoro-3-piperidin-1-ylsulfonylphenyl)methanone
CID 51147915
cyclohexyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 55335058
4-fluoro-N-(2-hydroxypropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 78856177
N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 46598939

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide (CID 60585979) is N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide is CN(C)CCN(CC1CCCCC1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is BMCRLSYNOBHWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN3O3S/c1-25(2)15-16-26(18-19-9-5-3-6-10-19)23(28)20-11-12-21(24)22(17-20)31(29,30)27-13-7-4-8-14-27/h11-12,17,19H,3-10,13-16,18H2,1-2H3.
What are the key properties of N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 453.62 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 60585979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).