2-[7-carbamoyl-6-(2-methoxy-4-propan-2-ylsulfonylphenyl)-8,8-dimethylnonan-4-yl]benzamide

C29H42N2O5S — CID 142626120

IUPAC2-[7-carbamoyl-6-(2-methoxy-4-propan-2-ylsulfonylphenyl)-8,8-dimethylnonan-4-yl]benzamide
SMILESCCCC(CC(c1ccc(S(=O)(=O)C(C)C)cc1OC)C(C(N)=O)C(C)(C)C)c1ccccc1C(N)=O
InChIInChI=1S/C29H42N2O5S/c1-8-11-19(21-12-9-10-13-23(21)27(30)32)16-24(26(28(31)33)29(4,5)6)22-15-14-20(17-25(22)36-7)37(34,35)18(2)3/h9-10,12-15,17-19,24,26H,8,11,16H2,1-7H3,(H2,30,32)(H2,31,33)
InChIKeyNSIKJLFQBZPSNR-UHFFFAOYSA-N
MW530.73 g/mol
LogP5.18
Rot. Bonds12

About 2-[7-carbamoyl-6-(2-methoxy-4-propan-2-ylsulfonylphenyl)-8,8-dimethylnonan-4-yl]benzamide

2-[7-carbamoyl-6-(2-methoxy-4-propan-2-ylsulfonylphenyl)-8,8-dimethylnonan-4-yl]benzamide (PubChem CID 142626120) has the molecular formula C29H42N2O5S and a molecular weight of 530.73 g/mol. Its IUPAC name is 2-[7-carbamoyl-6-(2-methoxy-4-propan-2-ylsulfonylphenyl)-8,8-dimethylnonan-4-yl]benzamide.

Molecular Properties

Compound Name2-[7-carbamoyl-6-(2-methoxy-4-propan-2-ylsulfonylphenyl)-8,8-dimethylnonan-4-yl]benzamide
PubChem CID142626120
Molecular FormulaC29H42N2O5S
Molecular Weight530.73 g/mol
Exact Mass530.28
IUPAC Name2-[7-carbamoyl-6-(2-methoxy-4-propan-2-ylsulfonylphenyl)-8,8-dimethylnonan-4-yl]benzamide
SMILESCCCC(CC(c1ccc(S(=O)(=O)C(C)C)cc1OC)C(C(N)=O)C(C)(C)C)c1ccccc1C(N)=O
InChIInChI=1S/C29H42N2O5S/c1-8-11-19(21-12-9-10-13-23(21)27(30)32)16-24(26(28(31)33)29(4,5)6)22-15-14-20(17-25(22)36-7)37(34,35)18(2)3/h9-10,12-15,17-19,24,26H,8,11,16H2,1-7H3,(H2,30,32)(H2,31,33)
InChIKeyNSIKJLFQBZPSNR-UHFFFAOYSA-N
XLogP5.18
TPSA129.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid
CID 19348452
2-methoxy-5-pentan-2-ylsulfonylbenzoic acid
CID 107890465
4-butyl-3-[3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoylamino]benzoic acid
CID 67583732
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
5-(1-aminopentan-2-ylsulfamoyl)-2-methoxybenzamide
CID 65192963
2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine
CID 70127286
2-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]benzamide
CID 140559982
2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzamide
CID 91824621
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 28538642
2-amino-1-(3,4-dimethoxyphenyl)sulfonylethanol
CID 117037392
1-[4-(3-amino-2,2-dimethylpropyl)sulfonyl-2-methoxyphenyl]-3-[1-(2-methoxyphenyl)ethyl]urea
CID 145372821
2-(2-methoxyphenyl)sulfonylpentanoic acid
CID 83037663

Frequently Asked Questions

What is the IUPAC name of 2-[7-carbamoyl-6-(2-methoxy-4-propan-2-ylsulfonylphenyl)-8,8-dimethylnonan-4-yl]benzamide?
The IUPAC name of 2-[7-carbamoyl-6-(2-methoxy-4-propan-2-ylsulfonylphenyl)-8,8-dimethylnonan-4-yl]benzamide (CID 142626120) is 2-[7-carbamoyl-6-(2-methoxy-4-propan-2-ylsulfonylphenyl)-8,8-dimethylnonan-4-yl]benzamide.
What is the SMILES notation for 2-[7-carbamoyl-6-(2-methoxy-4-propan-2-ylsulfonylphenyl)-8,8-dimethylnonan-4-yl]benzamide?
The canonical SMILES for 2-[7-carbamoyl-6-(2-methoxy-4-propan-2-ylsulfonylphenyl)-8,8-dimethylnonan-4-yl]benzamide is CCCC(CC(c1ccc(S(=O)(=O)C(C)C)cc1OC)C(C(N)=O)C(C)(C)C)c1ccccc1C(N)=O.
What is the InChIKey of 2-[7-carbamoyl-6-(2-methoxy-4-propan-2-ylsulfonylphenyl)-8,8-dimethylnonan-4-yl]benzamide?
The InChIKey is NSIKJLFQBZPSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O5S/c1-8-11-19(21-12-9-10-13-23(21)27(30)32)16-24(26(28(31)33)29(4,5)6)22-15-14-20(17-25(22)36-7)37(34,35)18(2)3/h9-10,12-15,17-19,24,26H,8,11,16H2,1-7H3,(H2,30,32)(H2,31,33).
What are the key properties of 2-[7-carbamoyl-6-(2-methoxy-4-propan-2-ylsulfonylphenyl)-8,8-dimethylnonan-4-yl]benzamide?
2-[7-carbamoyl-6-(2-methoxy-4-propan-2-ylsulfonylphenyl)-8,8-dimethylnonan-4-yl]benzamide has a molecular weight of 530.73 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-carbamoyl-6-(2-methoxy-4-propan-2-ylsulfonylphenyl)-8,8-dimethylnonan-4-yl]benzamide is sourced from PubChem (CID 142626120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).