4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-cycloheptylcyclohexane-1-carboxamide

C19H29BrN2O3S2 — CID 3284790

IUPAC4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-cycloheptylcyclohexane-1-carboxamide
SMILESO=C(NC1CCCCCC1)C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C19H29BrN2O3S2/c20-17-11-12-18(26-17)27(24,25)21-13-14-7-9-15(10-8-14)19(23)22-16-5-3-1-2-4-6-16/h11-12,14-16,21H,1-10,13H2,(H,22,23)
InChIKeyXUXUITYEYBKJNC-UHFFFAOYSA-N
MW477.49 g/mol
LogP4.43
Rot. Bonds6

About 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-cycloheptylcyclohexane-1-carboxamide

4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-cycloheptylcyclohexane-1-carboxamide (PubChem CID 3284790) has the molecular formula C19H29BrN2O3S2 and a molecular weight of 477.49 g/mol. Its IUPAC name is 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-cycloheptylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-cycloheptylcyclohexane-1-carboxamide
PubChem CID3284790
Molecular FormulaC19H29BrN2O3S2
Molecular Weight477.49 g/mol
Exact Mass476.08
IUPAC Name4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-cycloheptylcyclohexane-1-carboxamide
SMILESO=C(NC1CCCCCC1)C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C19H29BrN2O3S2/c20-17-11-12-18(26-17)27(24,25)21-13-14-7-9-15(10-8-14)19(23)22-16-5-3-1-2-4-6-16/h11-12,14-16,21H,1-10,13H2,(H,22,23)
InChIKeyXUXUITYEYBKJNC-UHFFFAOYSA-N
XLogP4.43
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-cycloheptylcyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-cycloheptylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-cycloheptylcyclohexane-1-carboxamide (CID 3284790) is 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-cycloheptylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-cycloheptylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-cycloheptylcyclohexane-1-carboxamide is O=C(NC1CCCCCC1)C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-cycloheptylcyclohexane-1-carboxamide?
The InChIKey is XUXUITYEYBKJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN2O3S2/c20-17-11-12-18(26-17)27(24,25)21-13-14-7-9-15(10-8-14)19(23)22-16-5-3-1-2-4-6-16/h11-12,14-16,21H,1-10,13H2,(H,22,23).
What are the key properties of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-cycloheptylcyclohexane-1-carboxamide?
4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-cycloheptylcyclohexane-1-carboxamide has a molecular weight of 477.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-cycloheptylcyclohexane-1-carboxamide is sourced from PubChem (CID 3284790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).