4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene

C36H32N2O6S2 — CID 161055965

IUPAC4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene
SMILESCc1ccc(S(=O)(=O)Cc2ccc(N)c3ccccc23)cc1.Cc1ccc(S(=O)(=O)Cc2ccc([N+](=O)[O-])c3ccccc23)cc1
InChIInChI=1S/C18H15NO4S.C18H17NO2S/c1-13-6-9-15(10-7-13)24(22,23)12-14-8-11-18(19(20)21)17-5-3-2-4-16(14)17;1-13-6-9-15(10-7-13)22(20,21)12-14-8-11-18(19)17-5-3-2-4-16(14)17/h2-11H,12H2,1H3;2-11H,12,19H2,1H3
InChIKeyUCTFQUXKRVEDTQ-UHFFFAOYSA-N
MW652.79 g/mol
LogP7.73
Rot. Bonds7

About 4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene

4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene (PubChem CID 161055965) has the molecular formula C36H32N2O6S2 and a molecular weight of 652.79 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene
PubChem CID161055965
Molecular FormulaC36H32N2O6S2
Molecular Weight652.79 g/mol
Exact Mass652.17
IUPAC Name4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene
SMILESCc1ccc(S(=O)(=O)Cc2ccc(N)c3ccccc23)cc1.Cc1ccc(S(=O)(=O)Cc2ccc([N+](=O)[O-])c3ccccc23)cc1
InChIInChI=1S/C18H15NO4S.C18H17NO2S/c1-13-6-9-15(10-7-13)24(22,23)12-14-8-11-18(19(20)21)17-5-3-2-4-16(14)17;1-13-6-9-15(10-7-13)22(20,21)12-14-8-11-18(19)17-5-3-2-4-16(14)17/h2-11H,12H2,1H3;2-11H,12,19H2,1H3
InChIKeyUCTFQUXKRVEDTQ-UHFFFAOYSA-N
XLogP7.73
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-methylbenzenesulfonyl chloride;4-methyl-N-[4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide;4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine
CID 161241126
1-amino-4-[(4-methylphenyl)sulfonylmethyl]anthracene-9,10-dione
CID 15369749
4-[(2-nitrophenyl)methylsulfonyl]aniline
CID 61368787
3-[(4-methylphenyl)sulfonylmethyl]-2-nitro-1H-pyrrole
CID 170558325
1-(fluoromethyl)-4-nitronaphthalene
CID 12749164
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900
N,N-dimethyl-2-(4-nitronaphthalen-1-yl)acetamide
CID 130276401
trimethyl-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]silane
CID 14935093
1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene
CID 13256966
2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane
CID 1476501
4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole
CID 14662230

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene?
The IUPAC name of 4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene (CID 161055965) is 4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene.
What is the SMILES notation for 4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene?
The canonical SMILES for 4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene is Cc1ccc(S(=O)(=O)Cc2ccc(N)c3ccccc23)cc1.Cc1ccc(S(=O)(=O)Cc2ccc([N+](=O)[O-])c3ccccc23)cc1.
What is the InChIKey of 4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene?
The InChIKey is UCTFQUXKRVEDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S.C18H17NO2S/c1-13-6-9-15(10-7-13)24(22,23)12-14-8-11-18(19(20)21)17-5-3-2-4-16(14)17;1-13-6-9-15(10-7-13)22(20,21)12-14-8-11-18(19)17-5-3-2-4-16(14)17/h2-11H,12H2,1H3;2-11H,12,19H2,1H3.
What are the key properties of 4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene?
4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene has a molecular weight of 652.79 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene is sourced from PubChem (CID 161055965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).