N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

C21H27N3O4S2 — CID 55797970

IUPACN-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(CC(=O)N(C)C)cc3)C2)s1
InChIInChI=1S/C21H27N3O4S2/c1-15-6-11-20(29-15)30(27,28)24-12-4-5-17(14-24)21(26)22-18-9-7-16(8-10-18)13-19(25)23(2)3/h6-11,17H,4-5,12-14H2,1-3H3,(H,22,26)
InChIKeyARGBONAKNFTLPW-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.73
Rot. Bonds6

About N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 55797970) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
PubChem CID55797970
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(CC(=O)N(C)C)cc3)C2)s1
InChIInChI=1S/C21H27N3O4S2/c1-15-6-11-20(29-15)30(27,28)24-12-4-5-17(14-24)21(26)22-18-9-7-16(8-10-18)13-19(25)23(2)3/h6-11,17H,4-5,12-14H2,1-3H3,(H,22,26)
InChIKeyARGBONAKNFTLPW-UHFFFAOYSA-N
XLogP2.73
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-methylthiophen-2-yl)sulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 24641470
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55526925
3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119233258
N-(5-acetamido-2-methylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46463653
N-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 24641393
(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 34827204
N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 112810504
1-(5-methylthiophen-2-yl)sulfonyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43073783
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 24643649
N-butan-2-yl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46547457
N-(4-acetamidophenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 24629349
(3R)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 2055816

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide (CID 55797970) is N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(CC(=O)N(C)C)cc3)C2)s1.
What is the InChIKey of N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is ARGBONAKNFTLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-15-6-11-20(29-15)30(27,28)24-12-4-5-17(14-24)21(26)22-18-9-7-16(8-10-18)13-19(25)23(2)3/h6-11,17H,4-5,12-14H2,1-3H3,(H,22,26).
What are the key properties of N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 55797970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).