(2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane

C20H25Cl2FN2O3S — CID 157477834

IUPAC(2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane
SMILESC.CCCCNC(=O)[C@@H](C)N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21Cl2FN2O3S.CH4/c1-3-4-11-23-19(25)13(2)24(18-12-15(21)7-10-17(18)22)28(26,27)16-8-5-14(20)6-9-16;/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,25);1H4/t13-;/m1./s1
InChIKeyBVUNJVLYXTYVDY-BTQNPOSSSA-N
MW463.40 g/mol
LogP5.27
Rot. Bonds8

About (2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane

(2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane (PubChem CID 157477834) has the molecular formula C20H25Cl2FN2O3S and a molecular weight of 463.40 g/mol. Its IUPAC name is (2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane.

Molecular Properties

Compound Name(2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane
PubChem CID157477834
Molecular FormulaC20H25Cl2FN2O3S
Molecular Weight463.40 g/mol
Exact Mass462.09
IUPAC Name(2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane
SMILESC.CCCCNC(=O)[C@@H](C)N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21Cl2FN2O3S.CH4/c1-3-4-11-23-19(25)13(2)24(18-12-15(21)7-10-17(18)22)28(26,27)16-8-5-14(20)6-9-16;/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,25);1H4/t13-;/m1./s1
InChIKeyBVUNJVLYXTYVDY-BTQNPOSSSA-N
XLogP5.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.40
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)-N-(3,3-diphenylpropyl)propanamide;methane
CID 158926383
2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)-N-[2-(2,6-dichlorophenyl)ethyl]propanamide
CID 23401815
2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 22275752
2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)-N-(5-chloro-2-hydroxyphenyl)propanamide
CID 22275637
2-(N-(4-chlorophenyl)sulfonyl-2-fluoro-5-methylanilino)-N-[(2,6-difluorophenyl)methyl]propanamide
CID 142014288
(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)-N-[[4-(4,5-dihydrothiadiazol-4-yl)phenyl]methyl]propanamide
CID 91551912
[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane
CID 161186653
N-(4-aminobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 22276002
(2R)-N-butyl-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 126415319
N-butyl-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 53285843
[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)hexan-3-yl] butanoate
CID 58582895
4-chloro-N-(2,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 57031982

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane?
The IUPAC name of (2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane (CID 157477834) is (2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane.
What is the SMILES notation for (2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane?
The canonical SMILES for (2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane is C.CCCCNC(=O)[C@@H](C)N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane?
The InChIKey is BVUNJVLYXTYVDY-BTQNPOSSSA-N. The full InChI is InChI=1S/C19H21Cl2FN2O3S.CH4/c1-3-4-11-23-19(25)13(2)24(18-12-15(21)7-10-17(18)22)28(26,27)16-8-5-14(20)6-9-16;/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,25);1H4/t13-;/m1./s1.
What are the key properties of (2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane?
(2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane has a molecular weight of 463.40 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane is sourced from PubChem (CID 157477834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).