2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine

C38H45Cl2N3O9S2 — CID 158135205

IUPAC2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine
SMILESC.CC(C)(C)CC(=O)c1ccc(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1.CC(C)(C)N.NS(=O)(=O)c1cc(C(=O)c2ccc(C(=O)O)cc2)ccc1Cl
InChIInChI=1S/C19H20ClNO4S.C14H10ClNO5S.C4H11N.CH4/c1-19(2,3)11-16(22)12-4-6-13(7-5-12)18(23)14-8-9-15(20)17(10-14)26(21,24)25;15-11-6-5-10(7-12(11)22(16,20)21)13(17)8-1-3-9(4-2-8)14(18)19;1-4(2,3)5;/h4-10H,11H2,1-3H3,(H2,21,24,25);1-7H,(H,18,19)(H2,16,20,21);5H2,1-3H3;1H4
InChIKeyFTGLOMQWHRELSW-UHFFFAOYSA-N
MW822.83 g/mol
LogP7.13
Rot. Bonds9

About 2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine

2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine (PubChem CID 158135205) has the molecular formula C38H45Cl2N3O9S2 and a molecular weight of 822.83 g/mol. Its IUPAC name is 2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine.

Molecular Properties

Compound Name2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine
PubChem CID158135205
Molecular FormulaC38H45Cl2N3O9S2
Molecular Weight822.83 g/mol
Exact Mass821.20
IUPAC Name2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine
SMILESC.CC(C)(C)CC(=O)c1ccc(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1.CC(C)(C)N.NS(=O)(=O)c1cc(C(=O)c2ccc(C(=O)O)cc2)ccc1Cl
InChIInChI=1S/C19H20ClNO4S.C14H10ClNO5S.C4H11N.CH4/c1-19(2,3)11-16(22)12-4-6-13(7-5-12)18(23)14-8-9-15(20)17(10-14)26(21,24)25;15-11-6-5-10(7-12(11)22(16,20)21)13(17)8-1-3-9(4-2-8)14(18)19;1-4(2,3)5;/h4-10H,11H2,1-3H3,(H2,21,24,25);1-7H,(H,18,19)(H2,16,20,21);5H2,1-3H3;1H4
InChIKeyFTGLOMQWHRELSW-UHFFFAOYSA-N
XLogP7.13
TPSA234.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.83
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane
CID 162149031
2-chloro-5-[4-(4-fluorophenyl)benzoyl]benzenesulfonamide
CID 58107414
2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide
CID 58107394
2-chloro-5-(4-pyrrolidin-1-ylbenzoyl)benzenesulfonamide
CID 58107415
2-chloro-5-(1-methylindole-5-carbonyl)benzenesulfonamide
CID 58107434
1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 24724011
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
4-chloro-N-methyl-3-sulfamoylbenzamide
CID 60637185
propan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 46638407
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-sulfamoylbenzamide
CID 70598414
4-chloro-N-(3-ethylpentan-3-yl)-3-sulfamoylbenzamide
CID 65380198
methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
CID 23329129

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine?
The IUPAC name of 2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine (CID 158135205) is 2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine.
What is the SMILES notation for 2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine?
The canonical SMILES for 2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine is C.CC(C)(C)CC(=O)c1ccc(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1.CC(C)(C)N.NS(=O)(=O)c1cc(C(=O)c2ccc(C(=O)O)cc2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine?
The InChIKey is FTGLOMQWHRELSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4S.C14H10ClNO5S.C4H11N.CH4/c1-19(2,3)11-16(22)12-4-6-13(7-5-12)18(23)14-8-9-15(20)17(10-14)26(21,24)25;15-11-6-5-10(7-12(11)22(16,20)21)13(17)8-1-3-9(4-2-8)14(18)19;1-4(2,3)5;/h4-10H,11H2,1-3H3,(H2,21,24,25);1-7H,(H,18,19)(H2,16,20,21);5H2,1-3H3;1H4.
What are the key properties of 2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine?
2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine has a molecular weight of 822.83 g/mol, XLogP of 7.13, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine is sourced from PubChem (CID 158135205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).