N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide

C22H29N3O5S — CID 55618994

IUPACN-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
SMILESCOc1cc(NC(=O)C(CC(C)C)NC(=O)c2ccccc2C)ccc1NS(C)(=O)=O
InChIInChI=1S/C22H29N3O5S/c1-14(2)12-19(24-21(26)17-9-7-6-8-15(17)3)22(27)23-16-10-11-18(20(13-16)30-4)25-31(5,28)29/h6-11,13-14,19,25H,12H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyDRBKTDVQSSGGNE-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.16
Rot. Bonds9

About N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide

N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide (PubChem CID 55618994) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
PubChem CID55618994
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC NameN-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
SMILESCOc1cc(NC(=O)C(CC(C)C)NC(=O)c2ccccc2C)ccc1NS(C)(=O)=O
InChIInChI=1S/C22H29N3O5S/c1-14(2)12-19(24-21(26)17-9-7-6-8-15(17)3)22(27)23-16-10-11-18(20(13-16)30-4)25-31(5,28)29/h6-11,13-14,19,25H,12H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyDRBKTDVQSSGGNE-UHFFFAOYSA-N
XLogP3.16
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 42990228
N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55618847
N-[3-(methanesulfonamido)-4-methoxyphenyl]-2-methylbenzamide
CID 134019085
2-fluoro-5-[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]benzamide
CID 55612429
N-[1-(3-bromoanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 43010152
N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-2-methylbenzamide
CID 953068
N-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 41117900
N-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 9039908
N-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 112766703
N-[1-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 78878408
N-[1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 49199808
N-[(2S)-1-[4-(diethylamino)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 2438696

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide (CID 55618994) is N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide is COc1cc(NC(=O)C(CC(C)C)NC(=O)c2ccccc2C)ccc1NS(C)(=O)=O.
What is the InChIKey of N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
The InChIKey is DRBKTDVQSSGGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-14(2)12-19(24-21(26)17-9-7-6-8-15(17)3)22(27)23-16-10-11-18(20(13-16)30-4)25-31(5,28)29/h6-11,13-14,19,25H,12H2,1-5H3,(H,23,27)(H,24,26).
What are the key properties of N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide has a molecular weight of 447.56 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 55618994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).