4-[[[4-(diethylsulfamoyl)benzoyl]-(1,1-dioxothiolan-3-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide

C26H36N4O8S3 — CID 44724180

IUPAC4-[[[4-(diethylsulfamoyl)benzoyl]-(1,1-dioxothiolan-3-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NN(C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C26H36N4O8S3/c1-5-28(6-2)40(35,36)23-13-9-20(10-14-23)25(31)27-30(22-17-18-39(33,34)19-22)26(32)21-11-15-24(16-12-21)41(37,38)29(7-3)8-4/h9-16,22H,5-8,17-19H2,1-4H3,(H,27,31)
InChIKeyJBACYZNGZYVYDG-UHFFFAOYSA-N
MW628.79 g/mol
LogP1.72
Rot. Bonds11

About 4-[[[4-(diethylsulfamoyl)benzoyl]-(1,1-dioxothiolan-3-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide

4-[[[4-(diethylsulfamoyl)benzoyl]-(1,1-dioxothiolan-3-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide (PubChem CID 44724180) has the molecular formula C26H36N4O8S3 and a molecular weight of 628.79 g/mol. Its IUPAC name is 4-[[[4-(diethylsulfamoyl)benzoyl]-(1,1-dioxothiolan-3-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[[4-(diethylsulfamoyl)benzoyl]-(1,1-dioxothiolan-3-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
PubChem CID44724180
Molecular FormulaC26H36N4O8S3
Molecular Weight628.79 g/mol
Exact Mass628.17
IUPAC Name4-[[[4-(diethylsulfamoyl)benzoyl]-(1,1-dioxothiolan-3-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NN(C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C26H36N4O8S3/c1-5-28(6-2)40(35,36)23-13-9-20(10-14-23)25(31)27-30(22-17-18-39(33,34)19-22)26(32)21-11-15-24(16-12-21)41(37,38)29(7-3)8-4/h9-16,22H,5-8,17-19H2,1-4H3,(H,27,31)
InChIKeyJBACYZNGZYVYDG-UHFFFAOYSA-N
XLogP1.72
TPSA158.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.79
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(diethylsulfamoyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-methylbenzamide
CID 97028486
N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide
CID 55573266
2-[4-(diethylsulfamoyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
CID 24614670
N-(1,1-dioxothiolan-3-yl)-N'-ethylbenzohydrazide
CID 102566727
4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 3738114
N-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide
CID 56541246
N-cyclopentyl-2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40804184
methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate
CID 26526849
N-[2-(cyclohexanecarbonylamino)ethyl]-4-(diethylsulfamoyl)benzamide
CID 55805923
4-(diethylsulfamoyl)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119512422
N-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 55508263
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(diethylsulfamoyl)benzoyl]-(1,1-dioxothiolan-3-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[[4-(diethylsulfamoyl)benzoyl]-(1,1-dioxothiolan-3-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide (CID 44724180) is 4-[[[4-(diethylsulfamoyl)benzoyl]-(1,1-dioxothiolan-3-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[[4-(diethylsulfamoyl)benzoyl]-(1,1-dioxothiolan-3-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[[4-(diethylsulfamoyl)benzoyl]-(1,1-dioxothiolan-3-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)NN(C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[[[4-(diethylsulfamoyl)benzoyl]-(1,1-dioxothiolan-3-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is JBACYZNGZYVYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O8S3/c1-5-28(6-2)40(35,36)23-13-9-20(10-14-23)25(31)27-30(22-17-18-39(33,34)19-22)26(32)21-11-15-24(16-12-21)41(37,38)29(7-3)8-4/h9-16,22H,5-8,17-19H2,1-4H3,(H,27,31).
What are the key properties of 4-[[[4-(diethylsulfamoyl)benzoyl]-(1,1-dioxothiolan-3-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
4-[[[4-(diethylsulfamoyl)benzoyl]-(1,1-dioxothiolan-3-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 628.79 g/mol, XLogP of 1.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(diethylsulfamoyl)benzoyl]-(1,1-dioxothiolan-3-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 44724180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).