N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylsulfonylphenyl]-3-nitrobenzamide

C17H11F7N2O5S — CID 87233835

IUPACN-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylsulfonylphenyl]-3-nitrobenzamide
SMILESCS(=O)(=O)c1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11F7N2O5S/c1-32(30,31)13-8-10(15(18,16(19,20)21)17(22,23)24)5-6-12(13)25-14(27)9-3-2-4-11(7-9)26(28)29/h2-8H,1H3,(H,25,27)
InChIKeyHMMQDOMIUBXTHH-UHFFFAOYSA-N
MW488.34 g/mol
LogP4.54
Rot. Bonds5

About N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylsulfonylphenyl]-3-nitrobenzamide

N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylsulfonylphenyl]-3-nitrobenzamide (PubChem CID 87233835) has the molecular formula C17H11F7N2O5S and a molecular weight of 488.34 g/mol. Its IUPAC name is N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylsulfonylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylsulfonylphenyl]-3-nitrobenzamide
PubChem CID87233835
Molecular FormulaC17H11F7N2O5S
Molecular Weight488.34 g/mol
Exact Mass488.03
IUPAC NameN-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylsulfonylphenyl]-3-nitrobenzamide
SMILESCS(=O)(=O)c1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11F7N2O5S/c1-32(30,31)13-8-10(15(18,16(19,20)21)17(22,23)24)5-6-12(13)25-14(27)9-3-2-4-11(7-9)26(28)29/h2-8H,1H3,(H,25,27)
InChIKeyHMMQDOMIUBXTHH-UHFFFAOYSA-N
XLogP4.54
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
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CID 709324
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 2985479
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide
CID 628714
3-nitro-N-[3-[(3-nitrobenzoyl)amino]naphthalen-2-yl]benzamide
CID 4301788
N-(4-benzamido-3-methylphenyl)-3-nitrobenzamide
CID 3697987
N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-4-methoxyphenyl]-3-nitrobenzamide
CID 170794775
N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide
CID 7927265
N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1341626

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylsulfonylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylsulfonylphenyl]-3-nitrobenzamide (CID 87233835) is N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylsulfonylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylsulfonylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylsulfonylphenyl]-3-nitrobenzamide is CS(=O)(=O)c1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylsulfonylphenyl]-3-nitrobenzamide?
The InChIKey is HMMQDOMIUBXTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F7N2O5S/c1-32(30,31)13-8-10(15(18,16(19,20)21)17(22,23)24)5-6-12(13)25-14(27)9-3-2-4-11(7-9)26(28)29/h2-8H,1H3,(H,25,27).
What are the key properties of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylsulfonylphenyl]-3-nitrobenzamide?
N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylsulfonylphenyl]-3-nitrobenzamide has a molecular weight of 488.34 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylsulfonylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 87233835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).