(3S)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide

C19H29N3O5S — CID 100815503

IUPAC(3S)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OCC(=O)N(C)C)cc2)C1
InChIInChI=1S/C19H29N3O5S/c1-14(2)20-19(24)15-6-5-11-22(12-15)28(25,26)17-9-7-16(8-10-17)27-13-18(23)21(3)4/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,20,24)/t15-/m0/s1
InChIKeyTWOSKYTWJJFNKK-HNNXBMFYSA-N
MW411.52 g/mol
LogP1.08
Rot. Bonds7

About (3S)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide

(3S)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide (PubChem CID 100815503) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is (3S)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
PubChem CID100815503
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name(3S)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OCC(=O)N(C)C)cc2)C1
InChIInChI=1S/C19H29N3O5S/c1-14(2)20-19(24)15-6-5-11-22(12-15)28(25,26)17-9-7-16(8-10-17)27-13-18(23)21(3)4/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,20,24)/t15-/m0/s1
InChIKeyTWOSKYTWJJFNKK-HNNXBMFYSA-N
XLogP1.08
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[4-(dimethylsulfamoyl)phenyl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 1456757
(3R)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100666449
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 40917737
(3R)-N-[(2R)-butan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 6549496
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30401595
1-(4-ethoxyphenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 43906289
1-(4-ethoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 2986012
(3R)-1-(4-methoxyphenyl)sulfonyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 9302223
(3R)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 99130969
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 100675994
N-(2-aminoethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971408

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide (CID 100815503) is (3S)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide is CC(C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OCC(=O)N(C)C)cc2)C1.
What is the InChIKey of (3S)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide?
The InChIKey is TWOSKYTWJJFNKK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-14(2)20-19(24)15-6-5-11-22(12-15)28(25,26)17-9-7-16(8-10-17)27-13-18(23)21(3)4/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,20,24)/t15-/m0/s1.
What are the key properties of (3S)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide?
(3S)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide has a molecular weight of 411.52 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 100815503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).