N-cyclopropyl-4-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]sulfamoyl]benzenesulfonamide

C15H21N3O7S3 — CID 42949070

IUPACN-cyclopropyl-4-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]sulfamoyl]benzenesulfonamide
SMILESO=C(CC1CCS(=O)(=O)C1)NNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C15H21N3O7S3/c19-15(9-11-7-8-26(20,21)10-11)16-18-28(24,25)14-5-3-13(4-6-14)27(22,23)17-12-1-2-12/h3-6,11-12,17-18H,1-2,7-10H2,(H,16,19)
InChIKeyLBWKYFMDQLUCCW-UHFFFAOYSA-N
MW451.55 g/mol
LogP-0.74
Rot. Bonds8

About N-cyclopropyl-4-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]sulfamoyl]benzenesulfonamide

N-cyclopropyl-4-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]sulfamoyl]benzenesulfonamide (PubChem CID 42949070) has the molecular formula C15H21N3O7S3 and a molecular weight of 451.55 g/mol. Its IUPAC name is N-cyclopropyl-4-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]sulfamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]sulfamoyl]benzenesulfonamide
PubChem CID42949070
Molecular FormulaC15H21N3O7S3
Molecular Weight451.55 g/mol
Exact Mass451.05
IUPAC NameN-cyclopropyl-4-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]sulfamoyl]benzenesulfonamide
SMILESO=C(CC1CCS(=O)(=O)C1)NNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C15H21N3O7S3/c19-15(9-11-7-8-26(20,21)10-11)16-18-28(24,25)14-5-3-13(4-6-14)27(22,23)17-12-1-2-12/h3-6,11-12,17-18H,1-2,7-10H2,(H,16,19)
InChIKeyLBWKYFMDQLUCCW-UHFFFAOYSA-N
XLogP-0.74
TPSA155.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 7223056
2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide
CID 8842048
N'-(3,4-dimethylphenyl)sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842017
N'-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842054
2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide
CID 55428858
N'-(2-chlorophenyl)sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842103
N'-(2,3-dichlorophenyl)sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842075
4-(cyclopropylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 109058398
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 9188283
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 40588060
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]acetamide
CID 9474862
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid
CID 2858778

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]sulfamoyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]sulfamoyl]benzenesulfonamide (CID 42949070) is N-cyclopropyl-4-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]sulfamoyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]sulfamoyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]sulfamoyl]benzenesulfonamide is O=C(CC1CCS(=O)(=O)C1)NNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]sulfamoyl]benzenesulfonamide?
The InChIKey is LBWKYFMDQLUCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O7S3/c19-15(9-11-7-8-26(20,21)10-11)16-18-28(24,25)14-5-3-13(4-6-14)27(22,23)17-12-1-2-12/h3-6,11-12,17-18H,1-2,7-10H2,(H,16,19).
What are the key properties of N-cyclopropyl-4-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]sulfamoyl]benzenesulfonamide?
N-cyclopropyl-4-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]sulfamoyl]benzenesulfonamide has a molecular weight of 451.55 g/mol, XLogP of -0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]sulfamoyl]benzenesulfonamide is sourced from PubChem (CID 42949070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).