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

C22H31N3O3S — CID 20945676

IUPAC4-(azepane-1-carbonyl)-N-(3,5-dimethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1
InChIInChI=1S/C22H31N3O3S/c1-15-12-16(2)14-19(13-15)23-29(27,28)21-18(4)24(5)17(3)20(21)22(26)25-10-8-6-7-9-11-25/h12-14,23H,6-11H2,1-5H3
InChIKeyKAUMZKBGMKFHRN-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.08
Rot. Bonds4

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

4-(azepane-1-carbonyl)-N-(3,5-dimethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide (PubChem CID 20945676) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-(3,5-dimethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-(3,5-dimethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
PubChem CID20945676
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name4-(azepane-1-carbonyl)-N-(3,5-dimethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1
InChIInChI=1S/C22H31N3O3S/c1-15-12-16(2)14-19(13-15)23-29(27,28)21-18(4)24(5)17(3)20(21)22(26)25-10-8-6-7-9-11-25/h12-14,23H,6-11H2,1-5H3
InChIKeyKAUMZKBGMKFHRN-UHFFFAOYSA-N
XLogP4.08
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.08
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-(3,5-dimethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-(3,5-dimethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide (CID 20945676) is 4-(azepane-1-carbonyl)-N-(3,5-dimethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-(3,5-dimethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-(3,5-dimethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide is Cc1cc(C)cc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-(3,5-dimethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
The InChIKey is KAUMZKBGMKFHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-15-12-16(2)14-19(13-15)23-29(27,28)21-18(4)24(5)17(3)20(21)22(26)25-10-8-6-7-9-11-25/h12-14,23H,6-11H2,1-5H3.
What are the key properties of 4-(azepane-1-carbonyl)-N-(3,5-dimethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
4-(azepane-1-carbonyl)-N-(3,5-dimethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide has a molecular weight of 417.58 g/mol, XLogP of 4.08, 4 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-(3,5-dimethylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide is sourced from PubChem (CID 20945676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).