N-(3-acetylphenyl)-4-(azepane-1-carbonyl)thiophene-2-sulfonamide

C19H22N2O4S2 — CID 50777717

IUPACN-(3-acetylphenyl)-4-(azepane-1-carbonyl)thiophene-2-sulfonamide
SMILESCC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)c1
InChIInChI=1S/C19H22N2O4S2/c1-14(22)15-7-6-8-17(11-15)20-27(24,25)18-12-16(13-26-18)19(23)21-9-4-2-3-5-10-21/h6-8,11-13,20H,2-5,9-10H2,1H3
InChIKeyMBUUWTHZSAUWHF-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.77
Rot. Bonds5

About N-(3-acetylphenyl)-4-(azepane-1-carbonyl)thiophene-2-sulfonamide

N-(3-acetylphenyl)-4-(azepane-1-carbonyl)thiophene-2-sulfonamide (PubChem CID 50777717) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4-(azepane-1-carbonyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4-(azepane-1-carbonyl)thiophene-2-sulfonamide
PubChem CID50777717
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC NameN-(3-acetylphenyl)-4-(azepane-1-carbonyl)thiophene-2-sulfonamide
SMILESCC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)c1
InChIInChI=1S/C19H22N2O4S2/c1-14(22)15-7-6-8-17(11-15)20-27(24,25)18-12-16(13-26-18)19(23)21-9-4-2-3-5-10-21/h6-8,11-13,20H,2-5,9-10H2,1H3
InChIKeyMBUUWTHZSAUWHF-UHFFFAOYSA-N
XLogP3.77
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylphenyl)-4-(pyrrolidine-1-carbonyl)thiophene-2-sulfonamide
CID 50806760
N-(3,4-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)thiophene-2-sulfonamide
CID 50806843
4-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)thiophene-2-sulfonamide
CID 50777549
N-[4-[(3-acetylphenyl)sulfamoyl]phenyl]piperidine-1-carboxamide
CID 2985508
4-(pyrrolidine-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 50777672
5-[(3-carbamoylphenyl)sulfamoyl]thiophene-3-carboxylic acid
CID 43241380
N-(3-acetylphenyl)-3-(azepane-1-carbonyl)benzamide
CID 109056722
4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)thiophene-2-sulfonamide
CID 50777685
N-(4-acetylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946202
methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946892
3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide
CID 56919558
4-(azepane-1-carbonyl)-N-(4-methyl-2-pyridinyl)thiophene-2-sulfonamide
CID 50777609

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-4-(azepane-1-carbonyl)thiophene-2-sulfonamide?
The IUPAC name of N-(3-acetylphenyl)-4-(azepane-1-carbonyl)thiophene-2-sulfonamide (CID 50777717) is N-(3-acetylphenyl)-4-(azepane-1-carbonyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(3-acetylphenyl)-4-(azepane-1-carbonyl)thiophene-2-sulfonamide?
The canonical SMILES for N-(3-acetylphenyl)-4-(azepane-1-carbonyl)thiophene-2-sulfonamide is CC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)c1.
What is the InChIKey of N-(3-acetylphenyl)-4-(azepane-1-carbonyl)thiophene-2-sulfonamide?
The InChIKey is MBUUWTHZSAUWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-14(22)15-7-6-8-17(11-15)20-27(24,25)18-12-16(13-26-18)19(23)21-9-4-2-3-5-10-21/h6-8,11-13,20H,2-5,9-10H2,1H3.
What are the key properties of N-(3-acetylphenyl)-4-(azepane-1-carbonyl)thiophene-2-sulfonamide?
N-(3-acetylphenyl)-4-(azepane-1-carbonyl)thiophene-2-sulfonamide has a molecular weight of 406.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4-(azepane-1-carbonyl)thiophene-2-sulfonamide is sourced from PubChem (CID 50777717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).