2-(4-chloro-N-methylsulfonylanilino)-N-(2,4,4-trimethylpentan-2-yl)butanamide

C19H31ClN2O3S — CID 133229484

IUPAC2-(4-chloro-N-methylsulfonylanilino)-N-(2,4,4-trimethylpentan-2-yl)butanamide
SMILESCCC(C(=O)NC(C)(C)CC(C)(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C19H31ClN2O3S/c1-8-16(17(23)21-19(5,6)13-18(2,3)4)22(26(7,24)25)15-11-9-14(20)10-12-15/h9-12,16H,8,13H2,1-7H3,(H,21,23)
InChIKeyJXABIEOHEYBDRF-UHFFFAOYSA-N
MW402.99 g/mol
LogP4.22
Rot. Bonds7

About 2-(4-chloro-N-methylsulfonylanilino)-N-(2,4,4-trimethylpentan-2-yl)butanamide

2-(4-chloro-N-methylsulfonylanilino)-N-(2,4,4-trimethylpentan-2-yl)butanamide (PubChem CID 133229484) has the molecular formula C19H31ClN2O3S and a molecular weight of 402.99 g/mol. Its IUPAC name is 2-(4-chloro-N-methylsulfonylanilino)-N-(2,4,4-trimethylpentan-2-yl)butanamide.

Molecular Properties

Compound Name2-(4-chloro-N-methylsulfonylanilino)-N-(2,4,4-trimethylpentan-2-yl)butanamide
PubChem CID133229484
Molecular FormulaC19H31ClN2O3S
Molecular Weight402.99 g/mol
Exact Mass402.17
IUPAC Name2-(4-chloro-N-methylsulfonylanilino)-N-(2,4,4-trimethylpentan-2-yl)butanamide
SMILESCCC(C(=O)NC(C)(C)CC(C)(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C19H31ClN2O3S/c1-8-16(17(23)21-19(5,6)13-18(2,3)4)22(26(7,24)25)15-11-9-14(20)10-12-15/h9-12,16H,8,13H2,1-7H3,(H,21,23)
InChIKeyJXABIEOHEYBDRF-UHFFFAOYSA-N
XLogP4.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.99
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 125076235
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
CID 133210658
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 125058029
(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
CID 100530842
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 46741650
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133229508
2-(4-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide
CID 133218974
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 94027037
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 100544397
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 100544387
2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide
CID 133166075
(2R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-chloro-N-methylsulfonylanilino)butanamide
CID 124822667

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-methylsulfonylanilino)-N-(2,4,4-trimethylpentan-2-yl)butanamide?
The IUPAC name of 2-(4-chloro-N-methylsulfonylanilino)-N-(2,4,4-trimethylpentan-2-yl)butanamide (CID 133229484) is 2-(4-chloro-N-methylsulfonylanilino)-N-(2,4,4-trimethylpentan-2-yl)butanamide.
What is the SMILES notation for 2-(4-chloro-N-methylsulfonylanilino)-N-(2,4,4-trimethylpentan-2-yl)butanamide?
The canonical SMILES for 2-(4-chloro-N-methylsulfonylanilino)-N-(2,4,4-trimethylpentan-2-yl)butanamide is CCC(C(=O)NC(C)(C)CC(C)(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(4-chloro-N-methylsulfonylanilino)-N-(2,4,4-trimethylpentan-2-yl)butanamide?
The InChIKey is JXABIEOHEYBDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN2O3S/c1-8-16(17(23)21-19(5,6)13-18(2,3)4)22(26(7,24)25)15-11-9-14(20)10-12-15/h9-12,16H,8,13H2,1-7H3,(H,21,23).
What are the key properties of 2-(4-chloro-N-methylsulfonylanilino)-N-(2,4,4-trimethylpentan-2-yl)butanamide?
2-(4-chloro-N-methylsulfonylanilino)-N-(2,4,4-trimethylpentan-2-yl)butanamide has a molecular weight of 402.99 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-methylsulfonylanilino)-N-(2,4,4-trimethylpentan-2-yl)butanamide is sourced from PubChem (CID 133229484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).