N-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide

C23H26N6O4S — CID 170760797

IUPACN-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
SMILESCn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)N(CCO)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H26N6O4S/c1-27-23(24-25-26-27)34-21-12-11-19(29(32)33)15-20(21)22(31)28(13-14-30)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h7-12,15-16,30H,2-6,13-14H2,1H3
InChIKeyVXPZDAGVSUXLKG-UHFFFAOYSA-N
MW482.57 g/mol
LogP3.96
Rot. Bonds8

About N-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide

N-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide (PubChem CID 170760797) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
PubChem CID170760797
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC NameN-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
SMILESCn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)N(CCO)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H26N6O4S/c1-27-23(24-25-26-27)34-21-12-11-19(29(32)33)15-20(21)22(31)28(13-14-30)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h7-12,15-16,30H,2-6,13-14H2,1H3
InChIKeyVXPZDAGVSUXLKG-UHFFFAOYSA-N
XLogP3.96
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide
CID 170760823
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 170761664
2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide
CID 170761002
N-(4-cyclohexylphenyl)-5-methylsulfonyl-2-(1-methyltetrazol-5-yl)sulfanylbenzamide
CID 170760740
N-[4-(1-methylcyclohexyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761395
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate
CID 4654841
N-(5-cyclopentylpyrimidin-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
CID 170761240
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide
CID 170760809
2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide
CID 170760752
N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761785
N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761380
N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170760850

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
The IUPAC name of N-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide (CID 170760797) is N-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide.
What is the SMILES notation for N-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
The canonical SMILES for N-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide is Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)N(CCO)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of N-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
The InChIKey is VXPZDAGVSUXLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-27-23(24-25-26-27)34-21-12-11-19(29(32)33)15-20(21)22(31)28(13-14-30)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h7-12,15-16,30H,2-6,13-14H2,1H3.
What are the key properties of N-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
N-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide has a molecular weight of 482.57 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide is sourced from PubChem (CID 170760797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).