N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-1H-pyrazole-4-sulfonamide

C21H21Cl2N5O3S — CID 175782051

IUPACN-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-1H-pyrazole-4-sulfonamide
SMILESN[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccc(CNS(=O)(=O)c3cn[nH]c3)cc2C1
InChIInChI=1S/C21H21Cl2N5O3S/c22-17-4-3-14(19(23)7-17)6-20(24)21(29)28-11-15-2-1-13(5-16(15)12-28)8-27-32(30,31)18-9-25-26-10-18/h1-5,7,9-10,20,27H,6,8,11-12,24H2,(H,25,26)/t20-/m1/s1
InChIKeyFODQAUCLVAJILB-HXUWFJFHSA-N
MW494.40 g/mol
LogP2.61
Rot. Bonds7

About N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-1H-pyrazole-4-sulfonamide

N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-1H-pyrazole-4-sulfonamide (PubChem CID 175782051) has the molecular formula C21H21Cl2N5O3S and a molecular weight of 494.40 g/mol. Its IUPAC name is N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-1H-pyrazole-4-sulfonamide
PubChem CID175782051
Molecular FormulaC21H21Cl2N5O3S
Molecular Weight494.40 g/mol
Exact Mass493.07
IUPAC NameN-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-1H-pyrazole-4-sulfonamide
SMILESN[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccc(CNS(=O)(=O)c3cn[nH]c3)cc2C1
InChIInChI=1S/C21H21Cl2N5O3S/c22-17-4-3-14(19(23)7-17)6-20(24)21(29)28-11-15-2-1-13(5-16(15)12-28)8-27-32(30,31)18-9-25-26-10-18/h1-5,7,9-10,20,27H,6,8,11-12,24H2,(H,25,26)/t20-/m1/s1
InChIKeyFODQAUCLVAJILB-HXUWFJFHSA-N
XLogP2.61
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-1H-pyrazole-4-sulfonamide (CID 175782051) is N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-1H-pyrazole-4-sulfonamide is N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccc(CNS(=O)(=O)c3cn[nH]c3)cc2C1.
What is the InChIKey of N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-1H-pyrazole-4-sulfonamide?
The InChIKey is FODQAUCLVAJILB-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21Cl2N5O3S/c22-17-4-3-14(19(23)7-17)6-20(24)21(29)28-11-15-2-1-13(5-16(15)12-28)8-27-32(30,31)18-9-25-26-10-18/h1-5,7,9-10,20,27H,6,8,11-12,24H2,(H,25,26)/t20-/m1/s1.
What are the key properties of N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-1H-pyrazole-4-sulfonamide?
N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-1H-pyrazole-4-sulfonamide has a molecular weight of 494.40 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 175782051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).