6-chloro-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

C20H22ClFN2O4S — CID 58118645

IUPAC6-chloro-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1cc([C@@H](C)NC(=O)C2COc3ccc(Cl)cc3C2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C20H22ClFN2O4S/c1-11-6-16(17(22)9-18(11)24-29(3,26)27)12(2)23-20(25)14-7-13-8-15(21)4-5-19(13)28-10-14/h4-6,8-9,12,14,24H,7,10H2,1-3H3,(H,23,25)/t12-,14?/m1/s1
InChIKeyCSVYKLJCXNEWKH-PUODRLBUSA-N
MW440.92 g/mol
LogP3.59
Rot. Bonds5

About 6-chloro-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

6-chloro-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 58118645) has the molecular formula C20H22ClFN2O4S and a molecular weight of 440.92 g/mol. Its IUPAC name is 6-chloro-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID58118645
Molecular FormulaC20H22ClFN2O4S
Molecular Weight440.92 g/mol
Exact Mass440.10
IUPAC Name6-chloro-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1cc([C@@H](C)NC(=O)C2COc3ccc(Cl)cc3C2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C20H22ClFN2O4S/c1-11-6-16(17(22)9-18(11)24-29(3,26)27)12(2)23-20(25)14-7-13-8-15(21)4-5-19(13)28-10-14/h4-6,8-9,12,14,24H,7,10H2,1-3H3,(H,23,25)/t12-,14?/m1/s1
InChIKeyCSVYKLJCXNEWKH-PUODRLBUSA-N
XLogP3.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-[2-(methanesulfonamido)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55595952
(3R)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 58118629
N-[4-(1-aminoethyl)-5-fluoro-2-methylphenyl]methanesulfonamide;N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 161251144
(3R)-6-chloro-N-(2-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 9074373
6-chloro-N-(2-hydroxy-1-phenylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 110001475
(3S)-3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 129360459
N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 47118648
[(2S)-2-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937185
6-cyclopropyl-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]naphthalene-2-carboxamide
CID 25008478
(3R)-6-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 9083772
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
N-(4-chloro-2-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578098

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of 6-chloro-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 58118645) is 6-chloro-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is Cc1cc([C@@H](C)NC(=O)C2COc3ccc(Cl)cc3C2)c(F)cc1NS(C)(=O)=O.
What is the InChIKey of 6-chloro-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is CSVYKLJCXNEWKH-PUODRLBUSA-N. The full InChI is InChI=1S/C20H22ClFN2O4S/c1-11-6-16(17(22)9-18(11)24-29(3,26)27)12(2)23-20(25)14-7-13-8-15(21)4-5-19(13)28-10-14/h4-6,8-9,12,14,24H,7,10H2,1-3H3,(H,23,25)/t12-,14?/m1/s1.
What are the key properties of 6-chloro-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
6-chloro-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 440.92 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 58118645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).