N-[2-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide

C19H21N3O4S2 — CID 2352679

IUPACN-[2-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
SMILESCC1(C)CC(=O)C=C(NNC(=O)c2ccccc2NS(=O)(=O)c2cccs2)C1
InChIInChI=1S/C19H21N3O4S2/c1-19(2)11-13(10-14(23)12-19)20-21-18(24)15-6-3-4-7-16(15)22-28(25,26)17-8-5-9-27-17/h3-10,20,22H,11-12H2,1-2H3,(H,21,24)
InChIKeyFLINDFWQNIZTNI-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.06
Rot. Bonds6

About N-[2-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide

N-[2-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide (PubChem CID 2352679) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[2-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
PubChem CID2352679
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC NameN-[2-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
SMILESCC1(C)CC(=O)C=C(NNC(=O)c2ccccc2NS(=O)(=O)c2cccs2)C1
InChIInChI=1S/C19H21N3O4S2/c1-19(2)11-13(10-14(23)12-19)20-21-18(24)15-6-3-4-7-16(15)22-28(25,26)17-8-5-9-27-17/h3-10,20,22H,11-12H2,1-2H3,(H,21,24)
InChIKeyFLINDFWQNIZTNI-UHFFFAOYSA-N
XLogP3.06
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-[[(2-methylcyclopropanecarbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 43016985
N-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
CID 27698726
2-(thiophen-2-ylsulfonylamino)-N-[(E)-(3,3,5-trimethylcyclohexylidene)amino]benzamide
CID 42912536
N-[2-[[(2-hydroxy-4-methylbenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 30156853
N-[2-[[(6-fluoro-1,1-dioxo-2H-thiochromen-4-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 2694137
N-(1-adamantyl)-2-(thiophen-2-ylsulfonylamino)benzamide
CID 5064484
2-(thiophen-2-ylsulfonylamino)benzamide
CID 769135
N-[2-[(quinoline-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
CID 27698677
N-[2-[[(3-methyl-1,2-oxazole-5-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 31800733
N-[2-[[(2-cyclohexylacetyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 46652903
N-[2-[[[2-(methylamino)-5-nitrobenzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 27023469
N-[2-[[[3-(methoxymethyl)benzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 26248424

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide (CID 2352679) is N-[2-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide is CC1(C)CC(=O)C=C(NNC(=O)c2ccccc2NS(=O)(=O)c2cccs2)C1.
What is the InChIKey of N-[2-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
The InChIKey is FLINDFWQNIZTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-19(2)11-13(10-14(23)12-19)20-21-18(24)15-6-3-4-7-16(15)22-28(25,26)17-8-5-9-27-17/h3-10,20,22H,11-12H2,1-2H3,(H,21,24).
What are the key properties of N-[2-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
N-[2-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 419.53 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 2352679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).