(2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide

C18H18F2N2O5S — CID 42561501

IUPAC(2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C18H18F2N2O5S/c1-11(18(23)21-12-3-5-14(19)15(20)9-12)22(28(2,24)25)13-4-6-16-17(10-13)27-8-7-26-16/h3-6,9-11H,7-8H2,1-2H3,(H,21,23)/t11-/m0/s1
InChIKeyPHKYUQSNJWTUMM-NSHDSACASA-N
MW412.41 g/mol
LogP2.53
Rot. Bonds5

About (2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide

(2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide (PubChem CID 42561501) has the molecular formula C18H18F2N2O5S and a molecular weight of 412.41 g/mol. Its IUPAC name is (2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
PubChem CID42561501
Molecular FormulaC18H18F2N2O5S
Molecular Weight412.41 g/mol
Exact Mass412.09
IUPAC Name(2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C18H18F2N2O5S/c1-11(18(23)21-12-3-5-14(19)15(20)9-12)22(28(2,24)25)13-4-6-16-17(10-13)27-8-7-26-16/h3-6,9-11H,7-8H2,1-2H3,(H,21,23)/t11-/m0/s1
InChIKeyPHKYUQSNJWTUMM-NSHDSACASA-N
XLogP2.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2226509
(2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
CID 92802501
2-(4-chloro-N-methylsulfonylanilino)-N-(3,4-difluorophenyl)propanamide
CID 2968294
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 42561229
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520764
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 99131961
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-pyridin-3-ylpropanamide
CID 42561651
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 99131979
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-phenylpropanamide
CID 99131874
N-(3-chloro-4-methylphenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 132661875
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-fluorophenyl)propanamide
CID 99131905
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 99644767

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide?
The IUPAC name of (2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide (CID 42561501) is (2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide.
What is the SMILES notation for (2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide?
The canonical SMILES for (2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide is C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O.
What is the InChIKey of (2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide?
The InChIKey is PHKYUQSNJWTUMM-NSHDSACASA-N. The full InChI is InChI=1S/C18H18F2N2O5S/c1-11(18(23)21-12-3-5-14(19)15(20)9-12)22(28(2,24)25)13-4-6-16-17(10-13)27-8-7-26-16/h3-6,9-11H,7-8H2,1-2H3,(H,21,23)/t11-/m0/s1.
What are the key properties of (2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide?
(2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide has a molecular weight of 412.41 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide is sourced from PubChem (CID 42561501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).