N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-nitrobenzamide

C17H15N5O5S2 — CID 4516564

IUPACN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-nitrobenzamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)s1
InChIInChI=1S/C17H15N5O5S2/c1-2-15-19-20-17(28-15)21-29(26,27)14-8-6-12(7-9-14)18-16(23)11-4-3-5-13(10-11)22(24)25/h3-10H,2H2,1H3,(H,18,23)(H,20,21)
InChIKeyRFTBPUSKXJQOCC-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.06
Rot. Bonds7

About N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-nitrobenzamide

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-nitrobenzamide (PubChem CID 4516564) has the molecular formula C17H15N5O5S2 and a molecular weight of 433.47 g/mol. Its IUPAC name is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-nitrobenzamide
PubChem CID4516564
Molecular FormulaC17H15N5O5S2
Molecular Weight433.47 g/mol
Exact Mass433.05
IUPAC NameN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-nitrobenzamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)s1
InChIInChI=1S/C17H15N5O5S2/c1-2-15-19-20-17(28-15)21-29(26,27)14-8-6-12(7-9-14)18-16(23)11-4-3-5-13(10-11)22(24)25/h3-10H,2H2,1H3,(H,18,23)(H,20,21)
InChIKeyRFTBPUSKXJQOCC-UHFFFAOYSA-N
XLogP3.06
TPSA144.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-(N-(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl)phenyl)-1-naphthamide
CID 1187414
N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-sulfanylidenemethyl]benzamide
CID 1615340
4-chloro-N-{4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}benzamide
CID 4014636
(2E)-N-(4-{[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]sulfonyl}phenyl)-3-(4-fluorophenyl)acrylamide
CID 6246323
4-cyano-N-{4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}benzamide
CID 1554444
5-chloro-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 1561767
N-({4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}carbamothioyl)-4-fluorobenzamide
CID 1946732
4-(dipropylsulfamoyl)-N-{4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}benzamide
CID 2839288
3-chloro-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide
CID 5110222
3-bromo-N-(4-(N-(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl)phenyl)benzamide
CID 5224388
4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 985855
N-{4-[(5-Ethyl-1,3,4-thiadiazol-2-YL)sulfamoyl]phenyl}-5-nitrothiophene-2-carboxamide
CID 1554653

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-nitrobenzamide (CID 4516564) is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-nitrobenzamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)s1.
What is the InChIKey of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-nitrobenzamide?
The InChIKey is RFTBPUSKXJQOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5S2/c1-2-15-19-20-17(28-15)21-29(26,27)14-8-6-12(7-9-14)18-16(23)11-4-3-5-13(10-11)22(24)25/h3-10H,2H2,1H3,(H,18,23)(H,20,21).
What are the key properties of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-nitrobenzamide?
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-nitrobenzamide has a molecular weight of 433.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 4516564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).