N-[2-(butan-2-ylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide

C26H35N3O6S — CID 46020818

IUPACN-[2-(butan-2-ylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide
SMILESCCC(C)NC(=O)C(NC(=O)c1ccc(OC)cc1)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C26H35N3O6S/c1-5-18(2)27-26(31)24(28-25(30)20-6-8-21(34-3)9-7-20)19-14-16-29(17-15-19)36(32,33)23-12-10-22(35-4)11-13-23/h6-13,18-19,24H,5,14-17H2,1-4H3,(H,27,31)(H,28,30)
InChIKeySCVRSOJTQGBAFJ-UHFFFAOYSA-N
MW517.65 g/mol
LogP2.82
Rot. Bonds10

About N-[2-(butan-2-ylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide

N-[2-(butan-2-ylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide (PubChem CID 46020818) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is N-[2-(butan-2-ylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(butan-2-ylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide
PubChem CID46020818
Molecular FormulaC26H35N3O6S
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC NameN-[2-(butan-2-ylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide
SMILESCCC(C)NC(=O)C(NC(=O)c1ccc(OC)cc1)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C26H35N3O6S/c1-5-18(2)27-26(31)24(28-25(30)20-6-8-21(34-3)9-7-20)19-14-16-29(17-15-19)36(32,33)23-12-10-22(35-4)11-13-23/h6-13,18-19,24H,5,14-17H2,1-4H3,(H,27,31)(H,28,30)
InChIKeySCVRSOJTQGBAFJ-UHFFFAOYSA-N
XLogP2.82
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-[(1S)-2-(3-methoxypropylamino)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide
CID 93200608
N-[2-(diethylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 46014688
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide
CID 93197583
3-methoxy-N-[2-(2-methoxyethylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide
CID 46020834
N-[2-(butan-2-ylamino)-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide
CID 46019510
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide
CID 93197533
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]ethyl]-4-methoxybenzamide
CID 24719582
N-[(2S)-butan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26532430
N-[(1R)-1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-4-fluorobenzamide
CID 93183349
N-[1-(4-methoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 78625788
N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46019523
N-[(1S)-2-(furan-2-ylmethylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide
CID 98420303

Frequently Asked Questions

What is the IUPAC name of N-[2-(butan-2-ylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-(butan-2-ylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide (CID 46020818) is N-[2-(butan-2-ylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-(butan-2-ylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-(butan-2-ylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide is CCC(C)NC(=O)C(NC(=O)c1ccc(OC)cc1)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1.
What is the InChIKey of N-[2-(butan-2-ylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide?
The InChIKey is SCVRSOJTQGBAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-5-18(2)27-26(31)24(28-25(30)20-6-8-21(34-3)9-7-20)19-14-16-29(17-15-19)36(32,33)23-12-10-22(35-4)11-13-23/h6-13,18-19,24H,5,14-17H2,1-4H3,(H,27,31)(H,28,30).
What are the key properties of N-[2-(butan-2-ylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide?
N-[2-(butan-2-ylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide has a molecular weight of 517.65 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butan-2-ylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide is sourced from PubChem (CID 46020818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).