3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-(2-tert-butyl-6-methylphenyl)urea

C28H33N3O7S2 — CID 70147140

IUPAC3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-(2-tert-butyl-6-methylphenyl)urea
SMILESCC(=O)c1cccc(S(=O)(=O)NC(=O)Nc2c(C)cccc2C(C)(C)C)c1.CC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C20H24N2O4S.C8H9NO3S/c1-13-8-6-11-17(20(3,4)5)18(13)21-19(24)22-27(25,26)16-10-7-9-15(12-16)14(2)23;1-6(10)7-3-2-4-8(5-7)13(9,11)12/h6-12H,1-5H3,(H2,21,22,24);2-5H,1H3,(H2,9,11,12)
InChIKeyFNXFAELETQTNNW-UHFFFAOYSA-N
MW587.72 g/mol
LogP4.54
Rot. Bonds6

About 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-(2-tert-butyl-6-methylphenyl)urea

3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-(2-tert-butyl-6-methylphenyl)urea (PubChem CID 70147140) has the molecular formula C28H33N3O7S2 and a molecular weight of 587.72 g/mol. Its IUPAC name is 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-(2-tert-butyl-6-methylphenyl)urea.

Molecular Properties

Compound Name3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-(2-tert-butyl-6-methylphenyl)urea
PubChem CID70147140
Molecular FormulaC28H33N3O7S2
Molecular Weight587.72 g/mol
Exact Mass587.18
IUPAC Name3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-(2-tert-butyl-6-methylphenyl)urea
SMILESCC(=O)c1cccc(S(=O)(=O)NC(=O)Nc2c(C)cccc2C(C)(C)C)c1.CC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C20H24N2O4S.C8H9NO3S/c1-13-8-6-11-17(20(3,4)5)18(13)21-19(24)22-27(25,26)16-10-7-9-15(12-16)14(2)23;1-6(10)7-3-2-4-8(5-7)13(9,11)12/h6-12H,1-5H3,(H2,21,22,24);2-5H,1H3,(H2,9,11,12)
InChIKeyFNXFAELETQTNNW-UHFFFAOYSA-N
XLogP4.54
TPSA169.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.72
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea
CID 70146128
3-acetyl-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 26951365
3-acetyl-4-hydroxybenzenesulfonamide;1-(3-acetyl-4-hydroxyphenyl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 70146831
3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid
CID 90959101
3-(2,2-dimethylpropanoyl)benzenesulfonamide
CID 58728640
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide
CID 70146712
3-[[(4-tert-butylbenzoyl)amino]sulfamoyl]benzenesulfonamide
CID 18206920
3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide
CID 64994049
3-acetyl-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 51169549
3-acetyl-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65042547
1-(2-tert-butyl-6-methylphenyl)-3-cyclopentylurea
CID 67522114
3-acetyl-N-(2-amino-2-ethylbutyl)benzenesulfonamide
CID 84591289

Frequently Asked Questions

What is the IUPAC name of 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-(2-tert-butyl-6-methylphenyl)urea?
The IUPAC name of 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-(2-tert-butyl-6-methylphenyl)urea (CID 70147140) is 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-(2-tert-butyl-6-methylphenyl)urea.
What is the SMILES notation for 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-(2-tert-butyl-6-methylphenyl)urea?
The canonical SMILES for 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-(2-tert-butyl-6-methylphenyl)urea is CC(=O)c1cccc(S(=O)(=O)NC(=O)Nc2c(C)cccc2C(C)(C)C)c1.CC(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-(2-tert-butyl-6-methylphenyl)urea?
The InChIKey is FNXFAELETQTNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S.C8H9NO3S/c1-13-8-6-11-17(20(3,4)5)18(13)21-19(24)22-27(25,26)16-10-7-9-15(12-16)14(2)23;1-6(10)7-3-2-4-8(5-7)13(9,11)12/h6-12H,1-5H3,(H2,21,22,24);2-5H,1H3,(H2,9,11,12).
What are the key properties of 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-(2-tert-butyl-6-methylphenyl)urea?
3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-(2-tert-butyl-6-methylphenyl)urea has a molecular weight of 587.72 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-(2-tert-butyl-6-methylphenyl)urea is sourced from PubChem (CID 70147140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).