N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

C20H22N2O5S — CID 15015892

IUPACN-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESCc1cc(NC(=O)C2CCCc3ccccc32)cc(C)c1S(=O)(=O)C[N+](=O)[O-]
InChIInChI=1S/C20H22N2O5S/c1-13-10-16(11-14(2)19(13)28(26,27)12-22(24)25)21-20(23)18-9-5-7-15-6-3-4-8-17(15)18/h3-4,6,8,10-11,18H,5,7,9,12H2,1-2H3,(H,21,23)
InChIKeyDBZVFSCGMNQYLM-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.37
Rot. Bonds5

About N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide (PubChem CID 15015892) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
PubChem CID15015892
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC NameN-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESCc1cc(NC(=O)C2CCCc3ccccc32)cc(C)c1S(=O)(=O)C[N+](=O)[O-]
InChIInChI=1S/C20H22N2O5S/c1-13-10-16(11-14(2)19(13)28(26,27)12-22(24)25)21-20(23)18-9-5-7-15-6-3-4-8-17(15)18/h3-4,6,8,10-11,18H,5,7,9,12H2,1-2H3,(H,21,23)
InChIKeyDBZVFSCGMNQYLM-UHFFFAOYSA-N
XLogP3.37
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.37
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

3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid
CID 119257791
N-(3-methylsulfanylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 42946722
N-(2,5-dimethylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 42946523
N-(3-methyl-4-pyridin-3-yloxyphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 60581044
N-(5-bromo-2-methylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 60794002
(1S)-N-[3-(2-methylsulfonylethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 52512198
N-(3-acetamido-2-methylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 134063134
N-(3-amino-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 62058346
methyl 2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]phenoxy]acetate
CID 51949510
(1R)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 51933448
N-naphthalen-1-yl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 42946726
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 55559494

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide (CID 15015892) is N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide is Cc1cc(NC(=O)C2CCCc3ccccc32)cc(C)c1S(=O)(=O)C[N+](=O)[O-].
What is the InChIKey of N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The InChIKey is DBZVFSCGMNQYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-13-10-16(11-14(2)19(13)28(26,27)12-22(24)25)21-20(23)18-9-5-7-15-6-3-4-8-17(15)18/h3-4,6,8,10-11,18H,5,7,9,12H2,1-2H3,(H,21,23).
What are the key properties of N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 15015892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).