(4S)-8-cyano-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide

C24H22N2O5S — CID 135313383

IUPAC(4S)-8-cyano-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide
SMILESCOc1ccc(C#N)c2c1[C@@H](C(=O)NS(=O)(=O)c1cccc3ccccc13)CC(C)(C)O2
InChIInChI=1S/C24H22N2O5S/c1-24(2)13-18(21-19(30-3)12-11-16(14-25)22(21)31-24)23(27)26-32(28,29)20-10-6-8-15-7-4-5-9-17(15)20/h4-12,18H,13H2,1-3H3,(H,26,27)/t18-/m0/s1
InChIKeyZBLLLTORQHKYRQ-SFHVURJKSA-N
MW450.52 g/mol
LogP3.87
Rot. Bonds4

About (4S)-8-cyano-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide

(4S)-8-cyano-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide (PubChem CID 135313383) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is (4S)-8-cyano-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide.

Molecular Properties

Compound Name(4S)-8-cyano-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide
PubChem CID135313383
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name(4S)-8-cyano-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide
SMILESCOc1ccc(C#N)c2c1[C@@H](C(=O)NS(=O)(=O)c1cccc3ccccc13)CC(C)(C)O2
InChIInChI=1S/C24H22N2O5S/c1-24(2)13-18(21-19(30-3)12-11-16(14-25)22(21)31-24)23(27)26-32(28,29)20-10-6-8-15-7-4-5-9-17(15)20/h4-12,18H,13H2,1-3H3,(H,26,27)/t18-/m0/s1
InChIKeyZBLLLTORQHKYRQ-SFHVURJKSA-N
XLogP3.87
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-8-cyano-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide with MolForge

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Related Compounds

(4S)-8-chloro-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide
CID 135313371
(1R)-7-chloro-4-methoxy-N-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-indene-1-carboxamide
CID 135309697
methyl 7-methoxy-3-(naphthalen-1-ylsulfonylcarbamoyl)-2,3-dihydro-1H-indene-4-carboxylate
CID 135310189
(4S)-8-cyclopentyl-5-methoxy-N-naphthalen-1-ylsulfonyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 135313457
4-bromo-7-ethoxy-N-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-indene-1-carboxamide
CID 135309735
5,6-dimethoxy-N-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 135309963
4,7-dimethoxy-N-quinolin-5-ylsulfonyl-2,3-dihydro-1H-indene-1-carboxamide
CID 135310046
4-bromo-7-methoxy-N-(1-methylindazol-7-yl)sulfonyl-2,3-dihydro-1H-indene-1-carboxamide
CID 135309781
5-methoxy-N-naphthalen-1-ylsulfonyl-8-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 135309977
(1R)-4-cyclobutyl-7-methoxy-N-quinolin-5-ylsulfonyl-2,3-dihydro-1H-indene-1-carboxamide
CID 135309685
(1R)-4-cyclobutyl-7-methoxy-N-(2-methylquinolin-5-yl)sulfonyl-2,3-dihydro-1H-indene-1-carboxamide
CID 135310308
(4S)-8-chloro-N-naphthalen-1-ylsulfonyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 135313344

Frequently Asked Questions

What is the IUPAC name of (4S)-8-cyano-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide?
The IUPAC name of (4S)-8-cyano-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide (CID 135313383) is (4S)-8-cyano-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide.
What is the SMILES notation for (4S)-8-cyano-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide?
The canonical SMILES for (4S)-8-cyano-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide is COc1ccc(C#N)c2c1[C@@H](C(=O)NS(=O)(=O)c1cccc3ccccc13)CC(C)(C)O2.
What is the InChIKey of (4S)-8-cyano-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide?
The InChIKey is ZBLLLTORQHKYRQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-24(2)13-18(21-19(30-3)12-11-16(14-25)22(21)31-24)23(27)26-32(28,29)20-10-6-8-15-7-4-5-9-17(15)20/h4-12,18H,13H2,1-3H3,(H,26,27)/t18-/m0/s1.
What are the key properties of (4S)-8-cyano-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide?
(4S)-8-cyano-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-cyano-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide is sourced from PubChem (CID 135313383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).