N-(3-chloro-2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]methanesulfonamide

C18H27ClN2O3S — CID 100545028

IUPACN-(3-chloro-2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]methanesulfonamide
SMILESCc1c(Cl)cccc1N(CCCC(=O)N1CCC(C)CC1)S(C)(=O)=O
InChIInChI=1S/C18H27ClN2O3S/c1-14-9-12-20(13-10-14)18(22)8-5-11-21(25(3,23)24)17-7-4-6-16(19)15(17)2/h4,6-7,14H,5,8-13H2,1-3H3
InChIKeyXNSFNDKBENZLLQ-UHFFFAOYSA-N
MW386.95 g/mol
LogP3.45
Rot. Bonds6

About N-(3-chloro-2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]methanesulfonamide

N-(3-chloro-2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]methanesulfonamide (PubChem CID 100545028) has the molecular formula C18H27ClN2O3S and a molecular weight of 386.95 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]methanesulfonamide
PubChem CID100545028
Molecular FormulaC18H27ClN2O3S
Molecular Weight386.95 g/mol
Exact Mass386.14
IUPAC NameN-(3-chloro-2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]methanesulfonamide
SMILESCc1c(Cl)cccc1N(CCCC(=O)N1CCC(C)CC1)S(C)(=O)=O
InChIInChI=1S/C18H27ClN2O3S/c1-14-9-12-20(13-10-14)18(22)8-5-11-21(25(3,23)24)17-7-4-6-16(19)15(17)2/h4,6-7,14H,5,8-13H2,1-3H3
InChIKeyXNSFNDKBENZLLQ-UHFFFAOYSA-N
XLogP3.45
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(3-Chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 883576
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-cyclohexylmethanesulfonamide
CID 1021987
N-(3-chloro-4-methylphenyl)-N-[2-(morpholin-4-yl)-2-oxoethyl]methanesulfonamide
CID 846437
N-(4-chlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 892073
N-(3-chloro-4-methylphenyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 892262
N-(4-chloro-2-methylphenyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 1081267
N-(3-chloro-2-methylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 1081283
1-(5-Chloro-2-methylphenyl)-4-(methylsulfonyl)piperazine
CID 900483
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)methanesulfonamide
CID 1148702
N~1~-(3-chloro-2-methylphenyl)-N~2~-cyclohexyl-N~2~-(methylsulfonyl)glycinamide
CID 1287742
N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 118727184
N-(3-chloro-2-methylphenyl)-1-(methylsulfonyl)-3-piperidinecarboxamide
CID 2973298

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]methanesulfonamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]methanesulfonamide (CID 100545028) is N-(3-chloro-2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]methanesulfonamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]methanesulfonamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]methanesulfonamide is Cc1c(Cl)cccc1N(CCCC(=O)N1CCC(C)CC1)S(C)(=O)=O.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]methanesulfonamide?
The InChIKey is XNSFNDKBENZLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3S/c1-14-9-12-20(13-10-14)18(22)8-5-11-21(25(3,23)24)17-7-4-6-16(19)15(17)2/h4,6-7,14H,5,8-13H2,1-3H3.
What are the key properties of N-(3-chloro-2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]methanesulfonamide?
N-(3-chloro-2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]methanesulfonamide has a molecular weight of 386.95 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]methanesulfonamide is sourced from PubChem (CID 100545028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).