2-(4-chlorophenyl)sulfanyl-5-nitro-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide

C22H16ClN7O3S — CID 5202039

IUPAC2-(4-chlorophenyl)sulfanyl-5-nitro-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C22H16ClN7O3S/c1-14(15-3-2-4-17(11-15)29-13-24-27-28-29)25-26-22(31)20-12-18(30(32)33)7-10-21(20)34-19-8-5-16(23)6-9-19/h2-13H,1H3,(H,26,31)
InChIKeyMSOONSBHQAISGW-UHFFFAOYSA-N
MW493.94 g/mol
LogP4.53
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide

2-(4-chlorophenyl)sulfanyl-5-nitro-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide (PubChem CID 5202039) has the molecular formula C22H16ClN7O3S and a molecular weight of 493.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-5-nitro-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide
PubChem CID5202039
Molecular FormulaC22H16ClN7O3S
Molecular Weight493.94 g/mol
Exact Mass493.07
IUPAC Name2-(4-chlorophenyl)sulfanyl-5-nitro-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C22H16ClN7O3S/c1-14(15-3-2-4-17(11-15)29-13-24-27-28-29)25-26-22(31)20-12-18(30(32)33)7-10-21(20)34-19-8-5-16(23)6-9-19/h2-13H,1H3,(H,26,31)
InChIKeyMSOONSBHQAISGW-UHFFFAOYSA-N
XLogP4.53
TPSA128.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.94
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 6161256
2-bromo-N-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide
CID 9016446
4-hydroxy-N-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide
CID 9072699
3,5-dinitro-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide
CID 44726593
N-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]pyridine-3-carboxamide
CID 6285513
2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide
CID 35022110
(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
CID 5301093
2-(2-nitrophenoxy)-N-[(E)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide
CID 44726598
2-[(4-chlorobenzoyl)amino]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 6088615
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
2-methoxy-5-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 4552402
N-[(E)-1-(3,4-dichlorophenyl)ethylideneamino]-4-(tetrazol-1-yl)benzamide
CID 46804642

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide (CID 5202039) is 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide is CC(=NNC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1)c1cccc(-n2cnnn2)c1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide?
The InChIKey is MSOONSBHQAISGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN7O3S/c1-14(15-3-2-4-17(11-15)29-13-24-27-28-29)25-26-22(31)20-12-18(30(32)33)7-10-21(20)34-19-8-5-16(23)6-9-19/h2-13H,1H3,(H,26,31).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide?
2-(4-chlorophenyl)sulfanyl-5-nitro-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide has a molecular weight of 493.94 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide is sourced from PubChem (CID 5202039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).