[4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate

C23H28ClNO4S — CID 71956569

IUPAC[4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
SMILESCc1cccc(Cl)c1S(=O)(=O)Oc1ccc(CN(C(=O)CC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C23H28ClNO4S/c1-16-6-5-7-20(24)22(16)30(27,28)29-19-12-8-17(9-13-19)15-25(18-10-11-18)21(26)14-23(2,3)4/h5-9,12-13,18H,10-11,14-15H2,1-4H3
InChIKeyDNWTTXSEQULDEW-UHFFFAOYSA-N
MW450.00 g/mol
LogP5.34
Rot. Bonds7

About [4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate

[4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate (PubChem CID 71956569) has the molecular formula C23H28ClNO4S and a molecular weight of 450.00 g/mol. Its IUPAC name is [4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
PubChem CID71956569
Molecular FormulaC23H28ClNO4S
Molecular Weight450.00 g/mol
Exact Mass449.14
IUPAC Name[4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
SMILESCc1cccc(Cl)c1S(=O)(=O)Oc1ccc(CN(C(=O)CC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C23H28ClNO4S/c1-16-6-5-7-20(24)22(16)30(27,28)29-19-12-8-17(9-13-19)15-25(18-10-11-18)21(26)14-23(2,3)4/h5-9,12-13,18H,10-11,14-15H2,1-4H3
InChIKeyDNWTTXSEQULDEW-UHFFFAOYSA-N
XLogP5.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.00
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate with MolForge

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Related Compounds

[4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 71956603
[4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 83283105
[4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955416
[3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 71955236
[3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 91634131
[4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93019384
[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid
CID 23731868
methyl N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]carbamate
CID 23940373
2-(2-chlorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 78811041
[4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959259
N-[(3-acetamidophenyl)methyl]-N-(4-aminocyclohexyl)-3,3-dimethylbutanamide
CID 23963683
2-tert-butylsulfanyl-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 134052775

Frequently Asked Questions

What is the IUPAC name of [4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
The IUPAC name of [4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate (CID 71956569) is [4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate.
What is the SMILES notation for [4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
The canonical SMILES for [4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate is Cc1cccc(Cl)c1S(=O)(=O)Oc1ccc(CN(C(=O)CC(C)(C)C)C2CC2)cc1.
What is the InChIKey of [4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
The InChIKey is DNWTTXSEQULDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4S/c1-16-6-5-7-20(24)22(16)30(27,28)29-19-12-8-17(9-13-19)15-25(18-10-11-18)21(26)14-23(2,3)4/h5-9,12-13,18H,10-11,14-15H2,1-4H3.
What are the key properties of [4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
[4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate has a molecular weight of 450.00 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate is sourced from PubChem (CID 71956569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).