(3R)-N-(3-chloro-4-fluorophenyl)-5-methoxy-3-[methyl(propan-2-yl)amino]-3,4-dihydro-2H-chromene-8-sulfonamide

C20H24ClFN2O4S — CID 11998900

IUPAC(3R)-N-(3-chloro-4-fluorophenyl)-5-methoxy-3-[methyl(propan-2-yl)amino]-3,4-dihydro-2H-chromene-8-sulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c2c1C[C@@H](N(C)C(C)C)CO2
InChIInChI=1S/C20H24ClFN2O4S/c1-12(2)24(3)14-10-15-18(27-4)7-8-19(20(15)28-11-14)29(25,26)23-13-5-6-17(22)16(21)9-13/h5-9,12,14,23H,10-11H2,1-4H3/t14-/m1/s1
InChIKeyUFIGCIOAFLCUJK-CQSZACIVSA-N
MW442.94 g/mol
LogP3.93
Rot. Bonds6

About (3R)-N-(3-chloro-4-fluorophenyl)-5-methoxy-3-[methyl(propan-2-yl)amino]-3,4-dihydro-2H-chromene-8-sulfonamide

(3R)-N-(3-chloro-4-fluorophenyl)-5-methoxy-3-[methyl(propan-2-yl)amino]-3,4-dihydro-2H-chromene-8-sulfonamide (PubChem CID 11998900) has the molecular formula C20H24ClFN2O4S and a molecular weight of 442.94 g/mol. Its IUPAC name is (3R)-N-(3-chloro-4-fluorophenyl)-5-methoxy-3-[methyl(propan-2-yl)amino]-3,4-dihydro-2H-chromene-8-sulfonamide.

Molecular Properties

Compound Name(3R)-N-(3-chloro-4-fluorophenyl)-5-methoxy-3-[methyl(propan-2-yl)amino]-3,4-dihydro-2H-chromene-8-sulfonamide
PubChem CID11998900
Molecular FormulaC20H24ClFN2O4S
Molecular Weight442.94 g/mol
Exact Mass442.11
IUPAC Name(3R)-N-(3-chloro-4-fluorophenyl)-5-methoxy-3-[methyl(propan-2-yl)amino]-3,4-dihydro-2H-chromene-8-sulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c2c1C[C@@H](N(C)C(C)C)CO2
InChIInChI=1S/C20H24ClFN2O4S/c1-12(2)24(3)14-10-15-18(27-4)7-8-19(20(15)28-11-14)29(25,26)23-13-5-6-17(22)16(21)9-13/h5-9,12,14,23H,10-11H2,1-4H3/t14-/m1/s1
InChIKeyUFIGCIOAFLCUJK-CQSZACIVSA-N
XLogP3.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-5-ethyl-3,4-dihydro-2H-chromene-8-sulfonamide
CID 11999011
2,5-dichloro-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide
CID 68953815
(3R)-N-(4-cyanophenyl)-5-methoxy-3-(methylamino)-3,4-dihydro-2H-chromene-8-sulfonamide
CID 11999125
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 119041012
4-chloro-N-(3-chloro-4-fluorophenyl)-2-fluorobenzenesulfonamide
CID 4849983
N-[4-[(3-chloro-4-fluorophenyl)sulfamoyl]-2-methoxyphenyl]acetamide
CID 8501064
N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-4-methylnaphthalene-1-sulfonamide
CID 15949694
N-(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-sulfonamide
CID 113199869
2,3,4-trifluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3778972
2-cyano-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide
CID 68952502
N-[6-(dimethylamino)-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,3,4-trifluorobenzenesulfonamide
CID 73204197
4-tert-butyl-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide
CID 15949035

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-chloro-4-fluorophenyl)-5-methoxy-3-[methyl(propan-2-yl)amino]-3,4-dihydro-2H-chromene-8-sulfonamide?
The IUPAC name of (3R)-N-(3-chloro-4-fluorophenyl)-5-methoxy-3-[methyl(propan-2-yl)amino]-3,4-dihydro-2H-chromene-8-sulfonamide (CID 11998900) is (3R)-N-(3-chloro-4-fluorophenyl)-5-methoxy-3-[methyl(propan-2-yl)amino]-3,4-dihydro-2H-chromene-8-sulfonamide.
What is the SMILES notation for (3R)-N-(3-chloro-4-fluorophenyl)-5-methoxy-3-[methyl(propan-2-yl)amino]-3,4-dihydro-2H-chromene-8-sulfonamide?
The canonical SMILES for (3R)-N-(3-chloro-4-fluorophenyl)-5-methoxy-3-[methyl(propan-2-yl)amino]-3,4-dihydro-2H-chromene-8-sulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c2c1C[C@@H](N(C)C(C)C)CO2.
What is the InChIKey of (3R)-N-(3-chloro-4-fluorophenyl)-5-methoxy-3-[methyl(propan-2-yl)amino]-3,4-dihydro-2H-chromene-8-sulfonamide?
The InChIKey is UFIGCIOAFLCUJK-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24ClFN2O4S/c1-12(2)24(3)14-10-15-18(27-4)7-8-19(20(15)28-11-14)29(25,26)23-13-5-6-17(22)16(21)9-13/h5-9,12,14,23H,10-11H2,1-4H3/t14-/m1/s1.
What are the key properties of (3R)-N-(3-chloro-4-fluorophenyl)-5-methoxy-3-[methyl(propan-2-yl)amino]-3,4-dihydro-2H-chromene-8-sulfonamide?
(3R)-N-(3-chloro-4-fluorophenyl)-5-methoxy-3-[methyl(propan-2-yl)amino]-3,4-dihydro-2H-chromene-8-sulfonamide has a molecular weight of 442.94 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-chloro-4-fluorophenyl)-5-methoxy-3-[methyl(propan-2-yl)amino]-3,4-dihydro-2H-chromene-8-sulfonamide is sourced from PubChem (CID 11998900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).