N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-nitrophenyl)sulfamoyl]benzamide

C18H15N5O5S2 — CID 4626175

IUPACN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-nitrophenyl)sulfamoyl]benzamide
SMILESO=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H15N5O5S2/c24-16(19-18-21-20-17(29-18)11-4-5-11)12-2-1-3-15(10-12)30(27,28)22-13-6-8-14(9-7-13)23(25)26/h1-3,6-11,22H,4-5H2,(H,19,21,24)
InChIKeyMDXYOLTVBKGALG-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.38
Rot. Bonds7

About N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-nitrophenyl)sulfamoyl]benzamide

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-nitrophenyl)sulfamoyl]benzamide (PubChem CID 4626175) has the molecular formula C18H15N5O5S2 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-nitrophenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-nitrophenyl)sulfamoyl]benzamide
PubChem CID4626175
Molecular FormulaC18H15N5O5S2
Molecular Weight445.48 g/mol
Exact Mass445.05
IUPAC NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-nitrophenyl)sulfamoyl]benzamide
SMILESO=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H15N5O5S2/c24-16(19-18-21-20-17(29-18)11-4-5-11)12-2-1-3-15(10-12)30(27,28)22-13-6-8-14(9-7-13)23(25)26/h1-3,6-11,22H,4-5H2,(H,19,21,24)
InChIKeyMDXYOLTVBKGALG-UHFFFAOYSA-N
XLogP3.38
TPSA144.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.38
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-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 24647505
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 42940880
4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
CID 29411788
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 2370286
4-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
CID 8502998
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 27296965
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 16572020
4-(carbamoylamino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide
CID 78770285
3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2119551
N-[4-(benzenesulfonamido)phenyl]-4-nitrobenzamide
CID 4230434
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 16572014
N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide
CID 110604241

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-nitrophenyl)sulfamoyl]benzamide?
The IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-nitrophenyl)sulfamoyl]benzamide (CID 4626175) is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-nitrophenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-nitrophenyl)sulfamoyl]benzamide?
The canonical SMILES for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-nitrophenyl)sulfamoyl]benzamide is O=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-nitrophenyl)sulfamoyl]benzamide?
The InChIKey is MDXYOLTVBKGALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O5S2/c24-16(19-18-21-20-17(29-18)11-4-5-11)12-2-1-3-15(10-12)30(27,28)22-13-6-8-14(9-7-13)23(25)26/h1-3,6-11,22H,4-5H2,(H,19,21,24).
What are the key properties of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-nitrophenyl)sulfamoyl]benzamide?
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-nitrophenyl)sulfamoyl]benzamide has a molecular weight of 445.48 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-nitrophenyl)sulfamoyl]benzamide is sourced from PubChem (CID 4626175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).