N-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide

C19H27ClN2O3S — CID 54754865

IUPACN-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1CC2CCC1C2
InChIInChI=1S/C19H27ClN2O3S/c1-12-15(20)5-4-6-17(12)26(24,25)22-19(2,3)11-18(23)21-16-10-13-7-8-14(16)9-13/h4-6,13-14,16,22H,7-11H2,1-3H3,(H,21,23)
InChIKeyKSKLNWJJFHOEJZ-UHFFFAOYSA-N
MW398.96 g/mol
LogP3.40
Rot. Bonds6

About N-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide

N-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 54754865) has the molecular formula C19H27ClN2O3S and a molecular weight of 398.96 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide
PubChem CID54754865
Molecular FormulaC19H27ClN2O3S
Molecular Weight398.96 g/mol
Exact Mass398.14
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1CC2CCC1C2
InChIInChI=1S/C19H27ClN2O3S/c1-12-15(20)5-4-6-17(12)26(24,25)22-19(2,3)11-18(23)21-16-10-13-7-8-14(16)9-13/h4-6,13-14,16,22H,7-11H2,1-3H3,(H,21,23)
InChIKeyKSKLNWJJFHOEJZ-UHFFFAOYSA-N
XLogP3.40
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide (CID 54754865) is N-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide is Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is KSKLNWJJFHOEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3S/c1-12-15(20)5-4-6-17(12)26(24,25)22-19(2,3)11-18(23)21-16-10-13-7-8-14(16)9-13/h4-6,13-14,16,22H,7-11H2,1-3H3,(H,21,23).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
N-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 398.96 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 54754865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).