(2R)-N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]acetamide

C26H37N3O5S — CID 124765969

IUPAC(2R)-N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]acetamide
SMILESCOc1ccc([C@@H](Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)C(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C26H37N3O5S/c1-18-8-7-15-29(17-18)35(31,32)21-12-10-20(11-13-21)27-24(25(30)28-26(2,3)4)19-9-14-22(33-5)23(16-19)34-6/h9-14,16,18,24,27H,7-8,15,17H2,1-6H3,(H,28,30)/t18-,24+/m0/s1
InChIKeyPOWQEUGDCJYILG-MHECFPHRSA-N
MW503.67 g/mol
LogP4.19
Rot. Bonds8

About (2R)-N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]acetamide

(2R)-N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]acetamide (PubChem CID 124765969) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]acetamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]acetamide
PubChem CID124765969
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC Name(2R)-N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]acetamide
SMILESCOc1ccc([C@@H](Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)C(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C26H37N3O5S/c1-18-8-7-15-29(17-18)35(31,32)21-12-10-20(11-13-21)27-24(25(30)28-26(2,3)4)19-9-14-22(33-5)23(16-19)34-6/h9-14,16,18,24,27H,7-8,15,17H2,1-6H3,(H,28,30)/t18-,24+/m0/s1
InChIKeyPOWQEUGDCJYILG-MHECFPHRSA-N
XLogP4.19
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-(azepan-1-ylsulfonyl)anilino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide
CID 25457591
N-tert-butyl-2-(4-morpholin-4-ylsulfonylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 3861948
1-(3,4-dimethoxyphenyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 27109373
(3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 7453401
3,4,5-trimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311736
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
3,5-dimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311561
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]piperidine-3-carboxamide
CID 125058830
(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 125075665
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490713
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 98449460

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]acetamide?
The IUPAC name of (2R)-N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]acetamide (CID 124765969) is (2R)-N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]acetamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]acetamide?
The canonical SMILES for (2R)-N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]acetamide is COc1ccc([C@@H](Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)C(=O)NC(C)(C)C)cc1OC.
What is the InChIKey of (2R)-N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]acetamide?
The InChIKey is POWQEUGDCJYILG-MHECFPHRSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-18-8-7-15-29(17-18)35(31,32)21-12-10-20(11-13-21)27-24(25(30)28-26(2,3)4)19-9-14-22(33-5)23(16-19)34-6/h9-14,16,18,24,27H,7-8,15,17H2,1-6H3,(H,28,30)/t18-,24+/m0/s1.
What are the key properties of (2R)-N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]acetamide?
(2R)-N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]acetamide has a molecular weight of 503.67 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]acetamide is sourced from PubChem (CID 124765969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).