3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

C21H21N3O5S2 — CID 27621480

IUPAC3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCCOc1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)cc1
InChIInChI=1S/C21H21N3O5S2/c1-2-29-17-10-8-15(9-11-17)20(25)23-24-21(26)16-5-3-7-19(13-16)31(27,28)22-14-18-6-4-12-30-18/h3-13,22H,2,14H2,1H3,(H,23,25)(H,24,26)
InChIKeyYLNJKGMVWLNJKM-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.70
Rot. Bonds8

About 3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 27621480) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID27621480
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Name3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCCOc1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)cc1
InChIInChI=1S/C21H21N3O5S2/c1-2-29-17-10-8-15(9-11-17)20(25)23-24-21(26)16-5-3-7-19(13-16)31(27,28)22-14-18-6-4-12-30-18/h3-13,22H,2,14H2,1H3,(H,23,25)(H,24,26)
InChIKeyYLNJKGMVWLNJKM-UHFFFAOYSA-N
XLogP2.70
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-propoxyphenyl)methyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 60518879
3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 35000765
3-[(pyridine-3-carbonylamino)carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 35017463
N-[2-(methylamino)ethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 119499971
N-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 22109353
N-ethoxy-4-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 60597755
N-[2-[di(propan-2-yl)amino]ethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 30480977
N-ethyl-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 134063264
3-acetyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide
CID 110780917
4-(2-methoxyethoxy)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 35299415
N-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 9429337
N-(5-methyl-2-pyridinyl)-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 35026773

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 27621480) is 3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is CCOc1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)cc1.
What is the InChIKey of 3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is YLNJKGMVWLNJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-2-29-17-10-8-15(9-11-17)20(25)23-24-21(26)16-5-3-7-19(13-16)31(27,28)22-14-18-6-4-12-30-18/h3-13,22H,2,14H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 459.55 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 27621480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).