(3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide

C18H28N2O5S — CID 7453401

IUPAC(3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC(C)(C)C)C2)cc1OC
InChIInChI=1S/C18H28N2O5S/c1-18(2,3)19-17(21)13-7-6-10-20(12-13)26(22,23)14-8-9-15(24-4)16(11-14)25-5/h8-9,11,13H,6-7,10,12H2,1-5H3,(H,19,21)/t13-/m0/s1
InChIKeyRNCCOYQWWWEIGP-ZDUSSCGKSA-N
MW384.50 g/mol
LogP2.02
Rot. Bonds5

About (3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 7453401) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is (3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID7453401
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Name(3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC(C)(C)C)C2)cc1OC
InChIInChI=1S/C18H28N2O5S/c1-18(2,3)19-17(21)13-7-6-10-20(12-13)26(22,23)14-8-9-15(24-4)16(11-14)25-5/h8-9,11,13H,6-7,10,12H2,1-5H3,(H,19,21)/t13-/m0/s1
InChIKeyRNCCOYQWWWEIGP-ZDUSSCGKSA-N
XLogP2.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41302661
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490713
N-cyclopropyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 6457392
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 6490717
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
1-(3,4-dimethoxyphenyl)sulfonyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide
CID 69259003
(3R)-1-(3,4-dimethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 7453410
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872913
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 4038087
N-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 5201160
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404720
(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 94861582

Frequently Asked Questions

What is the IUPAC name of (3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 7453401) is (3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC(C)(C)C)C2)cc1OC.
What is the InChIKey of (3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is RNCCOYQWWWEIGP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-18(2,3)19-17(21)13-7-6-10-20(12-13)26(22,23)14-8-9-15(24-4)16(11-14)25-5/h8-9,11,13H,6-7,10,12H2,1-5H3,(H,19,21)/t13-/m0/s1.
What are the key properties of (3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 384.50 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 7453401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).