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

C23H25N5O7S2 — CID 99939935

IUPAC(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)n1
InChIInChI=1S/C23H25N5O7S2/c1-15-10-11-24-23(25-15)27-37(32,33)19-7-4-17(5-8-19)26-22(29)16(2)28(36(3,30)31)18-6-9-20-21(14-18)35-13-12-34-20/h4-11,14,16H,12-13H2,1-3H3,(H,26,29)(H,24,25,27)/t16-/m0/s1
InChIKeyJPVFADYUTZZOJW-INIZCTEOSA-N
MW547.62 g/mol
LogP2.15
Rot. Bonds8

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

(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (PubChem CID 99939935) has the molecular formula C23H25N5O7S2 and a molecular weight of 547.62 g/mol. Its IUPAC name is (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
PubChem CID99939935
Molecular FormulaC23H25N5O7S2
Molecular Weight547.62 g/mol
Exact Mass547.12
IUPAC Name(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)n1
InChIInChI=1S/C23H25N5O7S2/c1-15-10-11-24-23(25-15)27-37(32,33)19-7-4-17(5-8-19)26-22(29)16(2)28(36(3,30)31)18-6-9-20-21(14-18)35-13-12-34-20/h4-11,14,16H,12-13H2,1-3H3,(H,26,29)(H,24,25,27)/t16-/m0/s1
InChIKeyJPVFADYUTZZOJW-INIZCTEOSA-N
XLogP2.15
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 99644767
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 94862607
2-(4-methyl-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 46763491
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 94864743
(2R)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 94864617
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-pyridin-3-ylpropanamide
CID 42561651
(2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
CID 42561501
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 42561229
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99942502
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520764
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide
CID 43908051
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 94864383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
The IUPAC name of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (CID 99939935) is (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.
What is the SMILES notation for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
The canonical SMILES for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)n1.
What is the InChIKey of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
The InChIKey is JPVFADYUTZZOJW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N5O7S2/c1-15-10-11-24-23(25-15)27-37(32,33)19-7-4-17(5-8-19)26-22(29)16(2)28(36(3,30)31)18-6-9-20-21(14-18)35-13-12-34-20/h4-11,14,16H,12-13H2,1-3H3,(H,26,29)(H,24,25,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 547.62 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 99939935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).