2,2-dimethyl-N-(4-methylsulfonyl-2-nitrophenyl)-3,4-dihydrochromen-4-amine

C18H20N2O5S — CID 133363308

IUPAC2,2-dimethyl-N-(4-methylsulfonyl-2-nitrophenyl)-3,4-dihydrochromen-4-amine
SMILESCC1(C)CC(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c2ccccc2O1
InChIInChI=1S/C18H20N2O5S/c1-18(2)11-15(13-6-4-5-7-17(13)25-18)19-14-9-8-12(26(3,23)24)10-16(14)20(21)22/h4-10,15,19H,11H2,1-3H3
InChIKeyQCWKCCLXIDLYFT-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.71
Rot. Bonds4

About 2,2-dimethyl-N-(4-methylsulfonyl-2-nitrophenyl)-3,4-dihydrochromen-4-amine

2,2-dimethyl-N-(4-methylsulfonyl-2-nitrophenyl)-3,4-dihydrochromen-4-amine (PubChem CID 133363308) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 2,2-dimethyl-N-(4-methylsulfonyl-2-nitrophenyl)-3,4-dihydrochromen-4-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-(4-methylsulfonyl-2-nitrophenyl)-3,4-dihydrochromen-4-amine
PubChem CID133363308
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name2,2-dimethyl-N-(4-methylsulfonyl-2-nitrophenyl)-3,4-dihydrochromen-4-amine
SMILESCC1(C)CC(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c2ccccc2O1
InChIInChI=1S/C18H20N2O5S/c1-18(2)11-15(13-6-4-5-7-17(13)25-18)19-14-9-8-12(26(3,23)24)10-16(14)20(21)22/h4-10,15,19H,11H2,1-3H3
InChIKeyQCWKCCLXIDLYFT-UHFFFAOYSA-N
XLogP3.71
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-methylphenol
CID 81140231
N-(4-fluoro-2-methylphenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 81139709
1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one
CID 103680826
6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-N-methylpyridine-3-sulfonamide
CID 133363305
4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 103710907
1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone
CID 39911963
6-fluoro-N-(4-methylsulfonyl-2-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 133292617
N-(2-chloro-5-methylphenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 107631116
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
N-(2-bromo-5-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 107633218
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(methanesulfonamido)-3-methylbenzamide
CID 132658758
N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline
CID 7410311

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(4-methylsulfonyl-2-nitrophenyl)-3,4-dihydrochromen-4-amine?
The IUPAC name of 2,2-dimethyl-N-(4-methylsulfonyl-2-nitrophenyl)-3,4-dihydrochromen-4-amine (CID 133363308) is 2,2-dimethyl-N-(4-methylsulfonyl-2-nitrophenyl)-3,4-dihydrochromen-4-amine.
What is the SMILES notation for 2,2-dimethyl-N-(4-methylsulfonyl-2-nitrophenyl)-3,4-dihydrochromen-4-amine?
The canonical SMILES for 2,2-dimethyl-N-(4-methylsulfonyl-2-nitrophenyl)-3,4-dihydrochromen-4-amine is CC1(C)CC(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c2ccccc2O1.
What is the InChIKey of 2,2-dimethyl-N-(4-methylsulfonyl-2-nitrophenyl)-3,4-dihydrochromen-4-amine?
The InChIKey is QCWKCCLXIDLYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-18(2)11-15(13-6-4-5-7-17(13)25-18)19-14-9-8-12(26(3,23)24)10-16(14)20(21)22/h4-10,15,19H,11H2,1-3H3.
What are the key properties of 2,2-dimethyl-N-(4-methylsulfonyl-2-nitrophenyl)-3,4-dihydrochromen-4-amine?
2,2-dimethyl-N-(4-methylsulfonyl-2-nitrophenyl)-3,4-dihydrochromen-4-amine has a molecular weight of 376.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(4-methylsulfonyl-2-nitrophenyl)-3,4-dihydrochromen-4-amine is sourced from PubChem (CID 133363308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).