N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(thiophen-2-ylsulfonylamino)benzamide

C23H26N2O4S2 — CID 92674510

IUPACN-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(thiophen-2-ylsulfonylamino)benzamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C23H26N2O4S2/c1-16(2)15-21(17-8-12-20(29-3)13-9-17)24-23(26)18-6-10-19(11-7-18)25-31(27,28)22-5-4-14-30-22/h4-14,16,21,25H,15H2,1-3H3,(H,24,26)/t21-/m0/s1
InChIKeyYAQCBVVSZCEEAC-NRFANRHFSA-N
MW458.61 g/mol
LogP5.07
Rot. Bonds9

About N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(thiophen-2-ylsulfonylamino)benzamide

N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(thiophen-2-ylsulfonylamino)benzamide (PubChem CID 92674510) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(thiophen-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(thiophen-2-ylsulfonylamino)benzamide
PubChem CID92674510
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC NameN-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(thiophen-2-ylsulfonylamino)benzamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C23H26N2O4S2/c1-16(2)15-21(17-8-12-20(29-3)13-9-17)24-23(26)18-6-10-19(11-7-18)25-31(27,28)22-5-4-14-30-22/h4-14,16,21,25H,15H2,1-3H3,(H,24,26)/t21-/m0/s1
InChIKeyYAQCBVVSZCEEAC-NRFANRHFSA-N
XLogP5.07
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiophene-2-carboxamide
CID 93486739
N-[(1R)-1-(4-methylphenyl)propyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 41248781
4-iodo-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 43875821
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 38002269
N-(6-methylheptan-2-yl)-4-(thiophen-2-ylsulfonylamino)benzamide
CID 46515976
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-methylbenzamide
CID 28631733
4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 94020007
3-(methanesulfonamido)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 28566637
4-[dimethylsulfamoyl(methyl)amino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 92673224
N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiophene-2-sulfonamide
CID 1092869
N-[1-(4-methoxyphenyl)-3-methylbutyl]-3,4-dimethylbenzamide
CID 133202746
N-[4-(3-methylbutanoylamino)phenyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 33026888

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(thiophen-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(thiophen-2-ylsulfonylamino)benzamide (CID 92674510) is N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(thiophen-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(thiophen-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(thiophen-2-ylsulfonylamino)benzamide is COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1.
What is the InChIKey of N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(thiophen-2-ylsulfonylamino)benzamide?
The InChIKey is YAQCBVVSZCEEAC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c1-16(2)15-21(17-8-12-20(29-3)13-9-17)24-23(26)18-6-10-19(11-7-18)25-31(27,28)22-5-4-14-30-22/h4-14,16,21,25H,15H2,1-3H3,(H,24,26)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(thiophen-2-ylsulfonylamino)benzamide?
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(thiophen-2-ylsulfonylamino)benzamide has a molecular weight of 458.61 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(thiophen-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 92674510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).