4-(1-methyltetrazol-5-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide

C20H18F3N7O4S — CID 2117797

IUPAC4-(1-methyltetrazol-5-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCn1nnnc1Sc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18F3N7O4S/c1-28-19(25-26-27-28)35-17-5-2-12(10-16(17)30(32)33)18(31)24-14-11-13(20(21,22)23)3-4-15(14)29-6-8-34-9-7-29/h2-5,10-11H,6-9H2,1H3,(H,24,31)
InChIKeyDGHDQCBQFCFNKK-UHFFFAOYSA-N
MW509.47 g/mol
LogP3.38
Rot. Bonds6

About 4-(1-methyltetrazol-5-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide

4-(1-methyltetrazol-5-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide (PubChem CID 2117797) has the molecular formula C20H18F3N7O4S and a molecular weight of 509.47 g/mol. Its IUPAC name is 4-(1-methyltetrazol-5-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(1-methyltetrazol-5-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
PubChem CID2117797
Molecular FormulaC20H18F3N7O4S
Molecular Weight509.47 g/mol
Exact Mass509.11
IUPAC Name4-(1-methyltetrazol-5-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCn1nnnc1Sc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18F3N7O4S/c1-28-19(25-26-27-28)35-17-5-2-12(10-16(17)30(32)33)18(31)24-14-11-13(20(21,22)23)3-4-15(14)29-6-8-34-9-7-29/h2-5,10-11H,6-9H2,1H3,(H,24,31)
InChIKeyDGHDQCBQFCFNKK-UHFFFAOYSA-N
XLogP3.38
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(1-methyltetrazol-5-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 2994111
4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089449
4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089453
3-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-(tetrazol-1-yl)benzamide
CID 55616983
4-chloro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2121780
N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2977784
4-methoxy-3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421624
4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421990
4-hydroxy-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 993001
4-ethoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2093034
N-(5-fluoro-2-morpholin-4-ylphenyl)-4-(trifluoromethyl)benzamide
CID 113092724
2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 9231136

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyltetrazol-5-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-(1-methyltetrazol-5-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide (CID 2117797) is 4-(1-methyltetrazol-5-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(1-methyltetrazol-5-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-(1-methyltetrazol-5-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide is Cn1nnnc1Sc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(1-methyltetrazol-5-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The InChIKey is DGHDQCBQFCFNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O4S/c1-28-19(25-26-27-28)35-17-5-2-12(10-16(17)30(32)33)18(31)24-14-11-13(20(21,22)23)3-4-15(14)29-6-8-34-9-7-29/h2-5,10-11H,6-9H2,1H3,(H,24,31).
What are the key properties of 4-(1-methyltetrazol-5-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
4-(1-methyltetrazol-5-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide has a molecular weight of 509.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyltetrazol-5-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 2117797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).