3-[(3-chloro-2-methylphenyl)sulfonylamino]-N-cycloheptyl-3-methylbutanamide

C19H29ClN2O3S — CID 54754864

IUPAC3-[(3-chloro-2-methylphenyl)sulfonylamino]-N-cycloheptyl-3-methylbutanamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1CCCCCC1
InChIInChI=1S/C19H29ClN2O3S/c1-14-16(20)11-8-12-17(14)26(24,25)22-19(2,3)13-18(23)21-15-9-6-4-5-7-10-15/h8,11-12,15,22H,4-7,9-10,13H2,1-3H3,(H,21,23)
InChIKeyRKIYIDPWGBANQA-UHFFFAOYSA-N
MW400.97 g/mol
LogP3.93
Rot. Bonds6

About 3-[(3-chloro-2-methylphenyl)sulfonylamino]-N-cycloheptyl-3-methylbutanamide

3-[(3-chloro-2-methylphenyl)sulfonylamino]-N-cycloheptyl-3-methylbutanamide (PubChem CID 54754864) has the molecular formula C19H29ClN2O3S and a molecular weight of 400.97 g/mol. Its IUPAC name is 3-[(3-chloro-2-methylphenyl)sulfonylamino]-N-cycloheptyl-3-methylbutanamide.

Molecular Properties

Compound Name3-[(3-chloro-2-methylphenyl)sulfonylamino]-N-cycloheptyl-3-methylbutanamide
PubChem CID54754864
Molecular FormulaC19H29ClN2O3S
Molecular Weight400.97 g/mol
Exact Mass400.16
IUPAC Name3-[(3-chloro-2-methylphenyl)sulfonylamino]-N-cycloheptyl-3-methylbutanamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1CCCCCC1
InChIInChI=1S/C19H29ClN2O3S/c1-14-16(20)11-8-12-17(14)26(24,25)22-19(2,3)13-18(23)21-15-9-6-4-5-7-10-15/h8,11-12,15,22H,4-7,9-10,13H2,1-3H3,(H,21,23)
InChIKeyRKIYIDPWGBANQA-UHFFFAOYSA-N
XLogP3.93
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.97
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-methylphenyl)sulfonylamino]-N-cycloheptyl-3-methylbutanamide?
The IUPAC name of 3-[(3-chloro-2-methylphenyl)sulfonylamino]-N-cycloheptyl-3-methylbutanamide (CID 54754864) is 3-[(3-chloro-2-methylphenyl)sulfonylamino]-N-cycloheptyl-3-methylbutanamide.
What is the SMILES notation for 3-[(3-chloro-2-methylphenyl)sulfonylamino]-N-cycloheptyl-3-methylbutanamide?
The canonical SMILES for 3-[(3-chloro-2-methylphenyl)sulfonylamino]-N-cycloheptyl-3-methylbutanamide is Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1CCCCCC1.
What is the InChIKey of 3-[(3-chloro-2-methylphenyl)sulfonylamino]-N-cycloheptyl-3-methylbutanamide?
The InChIKey is RKIYIDPWGBANQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O3S/c1-14-16(20)11-8-12-17(14)26(24,25)22-19(2,3)13-18(23)21-15-9-6-4-5-7-10-15/h8,11-12,15,22H,4-7,9-10,13H2,1-3H3,(H,21,23).
What are the key properties of 3-[(3-chloro-2-methylphenyl)sulfonylamino]-N-cycloheptyl-3-methylbutanamide?
3-[(3-chloro-2-methylphenyl)sulfonylamino]-N-cycloheptyl-3-methylbutanamide has a molecular weight of 400.97 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-methylphenyl)sulfonylamino]-N-cycloheptyl-3-methylbutanamide is sourced from PubChem (CID 54754864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).