(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide

C22H25ClN4O3S — CID 92650798

IUPAC(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide
SMILESCC[C@H](C(=O)NCc1ccc(-n2ccnc2C)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C22H25ClN4O3S/c1-4-21(27(31(3,29)30)20-11-7-18(23)8-12-20)22(28)25-15-17-5-9-19(10-6-17)26-14-13-24-16(26)2/h5-14,21H,4,15H2,1-3H3,(H,25,28)/t21-/m1/s1
InChIKeyUPBGYIHRKLCFJP-OAQYLSRUSA-N
MW460.99 g/mol
LogP3.70
Rot. Bonds8

About (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide

(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide (PubChem CID 92650798) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide
PubChem CID92650798
Molecular FormulaC22H25ClN4O3S
Molecular Weight460.99 g/mol
Exact Mass460.13
IUPAC Name(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide
SMILESCC[C@H](C(=O)NCc1ccc(-n2ccnc2C)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C22H25ClN4O3S/c1-4-21(27(31(3,29)30)20-11-7-18(23)8-12-20)22(28)25-15-17-5-9-19(10-6-17)26-14-13-24-16(26)2/h5-14,21H,4,15H2,1-3H3,(H,25,28)/t21-/m1/s1
InChIKeyUPBGYIHRKLCFJP-OAQYLSRUSA-N
XLogP3.70
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide
CID 92759036
2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53284132
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 99958788
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210880
2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide
CID 43909207
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 94027037
(2R)-2-(4-chlorophenoxy)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 92650949
2-(4-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide
CID 133218974
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132663369
3-(4-chlorophenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 100589500
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133229508
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 28574038

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide?
The IUPAC name of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide (CID 92650798) is (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide.
What is the SMILES notation for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide?
The canonical SMILES for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide is CC[C@H](C(=O)NCc1ccc(-n2ccnc2C)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide?
The InChIKey is UPBGYIHRKLCFJP-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c1-4-21(27(31(3,29)30)20-11-7-18(23)8-12-20)22(28)25-15-17-5-9-19(10-6-17)26-14-13-24-16(26)2/h5-14,21H,4,15H2,1-3H3,(H,25,28)/t21-/m1/s1.
What are the key properties of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide?
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide has a molecular weight of 460.99 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide is sourced from PubChem (CID 92650798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).