4-(azepane-1-carbonyl)-N-(2-ethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide

C22H31N3O3S — CID 20945641

IUPAC4-(azepane-1-carbonyl)-N-(2-ethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
SMILESCCc1ccccc1NS(=O)(=O)c1c(C(=O)N2CCCCCC2)c(C)n(C)c1C
InChIInChI=1S/C22H31N3O3S/c1-5-18-12-8-9-13-19(18)23-29(27,28)21-17(3)24(4)16(2)20(21)22(26)25-14-10-6-7-11-15-25/h8-9,12-13,23H,5-7,10-11,14-15H2,1-4H3
InChIKeyCGSAQVFACXRKHU-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.02
Rot. Bonds5

About 4-(azepane-1-carbonyl)-N-(2-ethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide

4-(azepane-1-carbonyl)-N-(2-ethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide (PubChem CID 20945641) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-(2-ethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-(2-ethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
PubChem CID20945641
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name4-(azepane-1-carbonyl)-N-(2-ethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
SMILESCCc1ccccc1NS(=O)(=O)c1c(C(=O)N2CCCCCC2)c(C)n(C)c1C
InChIInChI=1S/C22H31N3O3S/c1-5-18-12-8-9-13-19(18)23-29(27,28)21-17(3)24(4)16(2)20(21)22(26)25-14-10-6-7-11-15-25/h8-9,12-13,23H,5-7,10-11,14-15H2,1-4H3
InChIKeyCGSAQVFACXRKHU-UHFFFAOYSA-N
XLogP4.02
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-N-(2-ethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-(2-ethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide (CID 20945641) is 4-(azepane-1-carbonyl)-N-(2-ethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-(2-ethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-(2-ethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide is CCc1ccccc1NS(=O)(=O)c1c(C(=O)N2CCCCCC2)c(C)n(C)c1C.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-(2-ethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
The InChIKey is CGSAQVFACXRKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-5-18-12-8-9-13-19(18)23-29(27,28)21-17(3)24(4)16(2)20(21)22(26)25-14-10-6-7-11-15-25/h8-9,12-13,23H,5-7,10-11,14-15H2,1-4H3.
What are the key properties of 4-(azepane-1-carbonyl)-N-(2-ethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
4-(azepane-1-carbonyl)-N-(2-ethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide has a molecular weight of 417.58 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-N-(2-ethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide is sourced from PubChem (CID 20945641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).