N-(2-amino-4,5-dimethylphenyl)-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-oxopentyl)phenyl]-4-methylbenzenesulfonamide;phenyl butanoate

C45H55N3O7S2 — CID 158359342

IUPACN-(2-amino-4,5-dimethylphenyl)-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-oxopentyl)phenyl]-4-methylbenzenesulfonamide;phenyl butanoate
SMILESCCCC(=O)Cc1cc(C)c(C)cc1NS(=O)(=O)c1ccc(C)cc1.CCCC(=O)Oc1ccccc1.Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2N)cc1
InChIInChI=1S/C20H25NO3S.C15H18N2O2S.C10H12O2/c1-5-6-18(22)13-17-11-15(3)16(4)12-20(17)21-25(23,24)19-9-7-14(2)8-10-19;1-10-4-6-13(7-5-10)20(18,19)17-15-9-12(3)11(2)8-14(15)16;1-2-6-10(11)12-9-7-4-3-5-8-9/h7-12,21H,5-6,13H2,1-4H3;4-9,17H,16H2,1-3H3;3-5,7-8H,2,6H2,1H3
InChIKeyGTGVFWLABUKXGA-UHFFFAOYSA-N
MW814.08 g/mol
LogP9.71
Rot. Bonds13

About N-(2-amino-4,5-dimethylphenyl)-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-oxopentyl)phenyl]-4-methylbenzenesulfonamide;phenyl butanoate

N-(2-amino-4,5-dimethylphenyl)-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-oxopentyl)phenyl]-4-methylbenzenesulfonamide;phenyl butanoate (PubChem CID 158359342) has the molecular formula C45H55N3O7S2 and a molecular weight of 814.08 g/mol. Its IUPAC name is N-(2-amino-4,5-dimethylphenyl)-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-oxopentyl)phenyl]-4-methylbenzenesulfonamide;phenyl butanoate.

Molecular Properties

Compound NameN-(2-amino-4,5-dimethylphenyl)-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-oxopentyl)phenyl]-4-methylbenzenesulfonamide;phenyl butanoate
PubChem CID158359342
Molecular FormulaC45H55N3O7S2
Molecular Weight814.08 g/mol
Exact Mass813.35
IUPAC NameN-(2-amino-4,5-dimethylphenyl)-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-oxopentyl)phenyl]-4-methylbenzenesulfonamide;phenyl butanoate
SMILESCCCC(=O)Cc1cc(C)c(C)cc1NS(=O)(=O)c1ccc(C)cc1.CCCC(=O)Oc1ccccc1.Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2N)cc1
InChIInChI=1S/C20H25NO3S.C15H18N2O2S.C10H12O2/c1-5-6-18(22)13-17-11-15(3)16(4)12-20(17)21-25(23,24)19-9-7-14(2)8-10-19;1-10-4-6-13(7-5-10)20(18,19)17-15-9-12(3)11(2)8-14(15)16;1-2-6-10(11)12-9-7-4-3-5-8-9/h7-12,21H,5-6,13H2,1-4H3;4-9,17H,16H2,1-3H3;3-5,7-8H,2,6H2,1H3
InChIKeyGTGVFWLABUKXGA-UHFFFAOYSA-N
XLogP9.71
TPSA161.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.08
LogP ≤ 59.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4,5-dimethyl-2-(2-oxopentyl)phenyl]-4-methylbenzenesulfonamide
CID 158359343
phenyl butanoate
CID 20354
phenyl 2-[(4-methylphenyl)sulfonylamino]benzoate
CID 154135516
phenyl butanoate;zirconium
CID 175596905
alumane;phenyl butanoate
CID 174579212
N-(4-amino-2,5-dimethylphenyl)benzenesulfonamide
CID 827506
N-(2-amino-4,5-dimethylphenyl)-4-bromobenzenesulfonamide
CID 62099632
ethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
CID 2835145
4-methyl-N-(2,4,5-trimethylphenyl)benzenesulfonamide
CID 59317382
carbonochloridic acid;phenyl butanoate
CID 174739979
phenyl butanoate;phenyl propanoate
CID 139490117
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 150114167

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4,5-dimethylphenyl)-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-oxopentyl)phenyl]-4-methylbenzenesulfonamide;phenyl butanoate?
The IUPAC name of N-(2-amino-4,5-dimethylphenyl)-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-oxopentyl)phenyl]-4-methylbenzenesulfonamide;phenyl butanoate (CID 158359342) is N-(2-amino-4,5-dimethylphenyl)-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-oxopentyl)phenyl]-4-methylbenzenesulfonamide;phenyl butanoate.
What is the SMILES notation for N-(2-amino-4,5-dimethylphenyl)-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-oxopentyl)phenyl]-4-methylbenzenesulfonamide;phenyl butanoate?
The canonical SMILES for N-(2-amino-4,5-dimethylphenyl)-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-oxopentyl)phenyl]-4-methylbenzenesulfonamide;phenyl butanoate is CCCC(=O)Cc1cc(C)c(C)cc1NS(=O)(=O)c1ccc(C)cc1.CCCC(=O)Oc1ccccc1.Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2N)cc1.
What is the InChIKey of N-(2-amino-4,5-dimethylphenyl)-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-oxopentyl)phenyl]-4-methylbenzenesulfonamide;phenyl butanoate?
The InChIKey is GTGVFWLABUKXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S.C15H18N2O2S.C10H12O2/c1-5-6-18(22)13-17-11-15(3)16(4)12-20(17)21-25(23,24)19-9-7-14(2)8-10-19;1-10-4-6-13(7-5-10)20(18,19)17-15-9-12(3)11(2)8-14(15)16;1-2-6-10(11)12-9-7-4-3-5-8-9/h7-12,21H,5-6,13H2,1-4H3;4-9,17H,16H2,1-3H3;3-5,7-8H,2,6H2,1H3.
What are the key properties of N-(2-amino-4,5-dimethylphenyl)-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-oxopentyl)phenyl]-4-methylbenzenesulfonamide;phenyl butanoate?
N-(2-amino-4,5-dimethylphenyl)-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-oxopentyl)phenyl]-4-methylbenzenesulfonamide;phenyl butanoate has a molecular weight of 814.08 g/mol, XLogP of 9.71, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4,5-dimethylphenyl)-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-oxopentyl)phenyl]-4-methylbenzenesulfonamide;phenyl butanoate is sourced from PubChem (CID 158359342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).