5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide

C23H31N3O4S — CID 46657389

IUPAC5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)NNC(=O)CC(C)C)cc1
InChIInChI=1S/C23H31N3O4S/c1-15(2)13-21(27)24-25-22(28)17-8-11-19(12-9-17)26-31(29,30)20-14-18(23(4,5)6)10-7-16(20)3/h7-12,14-15,26H,13H2,1-6H3,(H,24,27)(H,25,28)
InChIKeyAEQADEWDQPZOFG-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.90
Rot. Bonds6

About 5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide

5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide (PubChem CID 46657389) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide
PubChem CID46657389
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)NNC(=O)CC(C)C)cc1
InChIInChI=1S/C23H31N3O4S/c1-15(2)13-21(27)24-25-22(28)17-8-11-19(12-9-17)26-31(29,30)20-14-18(23(4,5)6)10-7-16(20)3/h7-12,14-15,26H,13H2,1-6H3,(H,24,27)(H,25,28)
InChIKeyAEQADEWDQPZOFG-UHFFFAOYSA-N
XLogP3.90
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[2-(3-bromophenoxy)acetyl]amino]carbamoyl]phenyl]-5-tert-butyl-2-methylbenzenesulfonamide
CID 4844443
5-tert-butyl-N-[4-[(furan-2-carbonylamino)carbamoyl]phenyl]-2-methylbenzenesulfonamide
CID 2107998
N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 24538035
1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4676675
4-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]-N-(2-hydroxyethyl)benzamide
CID 78783684
3-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-N,N-dimethylbenzamide
CID 46520009
5-tert-butyl-2-methyl-N-[3-[(pyridine-3-carbonylamino)carbamoyl]phenyl]benzenesulfonamide
CID 37119295
5-tert-butyl-N-(4-ethoxyphenyl)-2-methylbenzenesulfonamide
CID 7938594
4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 50876036
N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide
CID 41387558
methyl 3-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]-4-methylbenzoate
CID 30805358
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 7938266

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide (CID 46657389) is 5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)NNC(=O)CC(C)C)cc1.
What is the InChIKey of 5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide?
The InChIKey is AEQADEWDQPZOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-15(2)13-21(27)24-25-22(28)17-8-11-19(12-9-17)26-31(29,30)20-14-18(23(4,5)6)10-7-16(20)3/h7-12,14-15,26H,13H2,1-6H3,(H,24,27)(H,25,28).
What are the key properties of 5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide?
5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide has a molecular weight of 445.59 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 46657389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).