2-(N-methylsulfonyl-3-nitroanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide

C21H25N3O6S — CID 30230657

IUPAC2-(N-methylsulfonyl-3-nitroanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
SMILESCc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C21H25N3O6S/c1-14-8-9-17-18(12-21(2,3)30-19(17)10-14)22-20(25)13-23(31(4,28)29)15-6-5-7-16(11-15)24(26)27/h5-11,18H,12-13H2,1-4H3,(H,22,25)/t18-/m1/s1
InChIKeyRWKCWQADDIPJEN-GOSISDBHSA-N
MW447.51 g/mol
LogP3.09
Rot. Bonds6

About 2-(N-methylsulfonyl-3-nitroanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide

2-(N-methylsulfonyl-3-nitroanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide (PubChem CID 30230657) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-3-nitroanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide.

Molecular Properties

Compound Name2-(N-methylsulfonyl-3-nitroanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
PubChem CID30230657
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name2-(N-methylsulfonyl-3-nitroanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
SMILESCc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C21H25N3O6S/c1-14-8-9-17-18(12-21(2,3)30-19(17)10-14)22-20(25)13-23(31(4,28)29)15-6-5-7-16(11-15)24(26)27/h5-11,18H,12-13H2,1-4H3,(H,22,25)/t18-/m1/s1
InChIKeyRWKCWQADDIPJEN-GOSISDBHSA-N
XLogP3.09
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.09
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

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30219272
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30253193
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895274
2-(N-methylsulfonyl-4-phenoxyanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43896181
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30225114
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43899067
2-(2-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30219598
2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43896217
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 43899328
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894201
2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895482
2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132665004

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-3-nitroanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide?
The IUPAC name of 2-(N-methylsulfonyl-3-nitroanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide (CID 30230657) is 2-(N-methylsulfonyl-3-nitroanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide.
What is the SMILES notation for 2-(N-methylsulfonyl-3-nitroanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide?
The canonical SMILES for 2-(N-methylsulfonyl-3-nitroanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide is Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of 2-(N-methylsulfonyl-3-nitroanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide?
The InChIKey is RWKCWQADDIPJEN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-14-8-9-17-18(12-21(2,3)30-19(17)10-14)22-20(25)13-23(31(4,28)29)15-6-5-7-16(11-15)24(26)27/h5-11,18H,12-13H2,1-4H3,(H,22,25)/t18-/m1/s1.
What are the key properties of 2-(N-methylsulfonyl-3-nitroanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide?
2-(N-methylsulfonyl-3-nitroanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide has a molecular weight of 447.51 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-3-nitroanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide is sourced from PubChem (CID 30230657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).