2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide

C18H16ClN5O5S2 — CID 17193122

IUPAC2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)NCCc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)s2)cc1
InChIInChI=1S/C18H16ClN5O5S2/c1-11-2-5-13(6-3-11)31(28,29)20-9-8-16-22-23-18(30-16)21-17(25)14-7-4-12(24(26)27)10-15(14)19/h2-7,10,20H,8-9H2,1H3,(H,21,23,25)
InChIKeyPVGDWDZAWUNKTF-UHFFFAOYSA-N
MW481.94 g/mol
LogP3.18
Rot. Bonds8

About 2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide

2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide (PubChem CID 17193122) has the molecular formula C18H16ClN5O5S2 and a molecular weight of 481.94 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
PubChem CID17193122
Molecular FormulaC18H16ClN5O5S2
Molecular Weight481.94 g/mol
Exact Mass481.03
IUPAC Name2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)NCCc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)s2)cc1
InChIInChI=1S/C18H16ClN5O5S2/c1-11-2-5-13(6-3-11)31(28,29)20-9-8-16-22-23-18(30-16)21-17(25)14-7-4-12(24(26)27)10-15(14)19/h2-7,10,20H,8-9H2,1H3,(H,21,23,25)
InChIKeyPVGDWDZAWUNKTF-UHFFFAOYSA-N
XLogP3.18
TPSA144.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 53.18
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

(E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 17193535
N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193287
4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 17193270
4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193282
4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193090
2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 4216398
2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide
CID 33340755
3-[(4-nitrophenyl)sulfonylamino]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17193013
2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099815
2-(4-bromophenyl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193367
3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17193669
2-chloro-4-nitro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19211085

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide (CID 17193122) is 2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is Cc1ccc(S(=O)(=O)NCCc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)s2)cc1.
What is the InChIKey of 2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The InChIKey is PVGDWDZAWUNKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O5S2/c1-11-2-5-13(6-3-11)31(28,29)20-9-8-16-22-23-18(30-16)21-17(25)14-7-4-12(24(26)27)10-15(14)19/h2-7,10,20H,8-9H2,1H3,(H,21,23,25).
What are the key properties of 2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide has a molecular weight of 481.94 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 17193122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).