N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide

C21H27N3O6S — CID 55618847

IUPACN-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1cc(NC(=O)C(NC(=O)c2ccccc2OC)C(C)C)ccc1NS(C)(=O)=O
InChIInChI=1S/C21H27N3O6S/c1-13(2)19(23-20(25)15-8-6-7-9-17(15)29-3)21(26)22-14-10-11-16(18(12-14)30-4)24-31(5,27)28/h6-13,19,24H,1-5H3,(H,22,26)(H,23,25)
InChIKeyTTXFOPDUKMQAQE-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.47
Rot. Bonds9

About N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 55618847) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID55618847
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC NameN-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1cc(NC(=O)C(NC(=O)c2ccccc2OC)C(C)C)ccc1NS(C)(=O)=O
InChIInChI=1S/C21H27N3O6S/c1-13(2)19(23-20(25)15-8-6-7-9-17(15)29-3)21(26)22-14-10-11-16(18(12-14)30-4)24-31(5,27)28/h6-13,19,24H,1-5H3,(H,22,26)(H,23,25)
InChIKeyTTXFOPDUKMQAQE-UHFFFAOYSA-N
XLogP2.47
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 29195554
N-[1-(3-amino-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide;hydrochloride
CID 119418919
2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]benzamide
CID 9034878
N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 29204396
N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 55618994
N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 78799665
tert-butyl N-[2-fluoro-5-[[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]carbamate
CID 55967651
N-[1-(4-ethoxy-3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 42916532
2-ethoxy-N-[(2S)-1-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 98396274
2-methoxy-N-[3-methyl-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]benzamide
CID 51337636
methyl 2-[[2-[4-[[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate
CID 55964992
2,4-dimethoxy-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]benzamide
CID 42703785

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 55618847) is N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1cc(NC(=O)C(NC(=O)c2ccccc2OC)C(C)C)ccc1NS(C)(=O)=O.
What is the InChIKey of N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is TTXFOPDUKMQAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-13(2)19(23-20(25)15-8-6-7-9-17(15)29-3)21(26)22-14-10-11-16(18(12-14)30-4)24-31(5,27)28/h6-13,19,24H,1-5H3,(H,22,26)(H,23,25).
What are the key properties of N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 449.53 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 55618847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).