N-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide

C22H29N3O4S — CID 41117900

IUPACN-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H29N3O4S/c1-15(2)13-20(24-21(26)19-12-7-6-9-16(19)3)22(27)23-17-10-8-11-18(14-17)30(28,29)25(4)5/h6-12,14-15,20H,13H2,1-5H3,(H,23,27)(H,24,26)/t20-/m0/s1
InChIKeyKMYGUFLMGDHQOE-FQEVSTJZSA-N
MW431.56 g/mol
LogP3.03
Rot. Bonds8

About N-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide

N-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide (PubChem CID 41117900) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
PubChem CID41117900
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H29N3O4S/c1-15(2)13-20(24-21(26)19-12-7-6-9-16(19)3)22(27)23-17-10-8-11-18(14-17)30(28,29)25(4)5/h6-12,14-15,20H,13H2,1-5H3,(H,23,27)(H,24,26)/t20-/m0/s1
InChIKeyKMYGUFLMGDHQOE-FQEVSTJZSA-N
XLogP3.03
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-bromoanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 43010152
N-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 112766703
N-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide
CID 18163583
N-[(2S)-1-[4-(diethylamino)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 2438696
N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 55618994
N-[3-(dimethylsulfamoyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119672946
2-fluoro-5-[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]benzamide
CID 55612429
N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 47101431
N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 42990228
N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-2-methylbenzamide
CID 164625109
N-[1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 49199808
N-[3-(dimethylsulfamoyl)phenyl]naphthalene-1-carboxamide
CID 26654058

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide (CID 41117900) is N-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of N-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
The InChIKey is KMYGUFLMGDHQOE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-15(2)13-20(24-21(26)19-12-7-6-9-16(19)3)22(27)23-17-10-8-11-18(14-17)30(28,29)25(4)5/h6-12,14-15,20H,13H2,1-5H3,(H,23,27)(H,24,26)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
N-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide has a molecular weight of 431.56 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 41117900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).