propan-2-yl 3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-(2-nitrophenyl)propanoate

C21H24ClN3O7S — CID 46637742

IUPACpropan-2-yl 3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H24ClN3O7S/c1-14(2)32-21(27)12-18(17-9-4-5-10-19(17)25(28)29)23-20(26)13-24(33(3,30)31)16-8-6-7-15(22)11-16/h4-11,14,18H,12-13H2,1-3H3,(H,23,26)
InChIKeyFYALBBUJGMSJGH-UHFFFAOYSA-N
MW497.96 g/mol
LogP3.21
Rot. Bonds10

About propan-2-yl 3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-(2-nitrophenyl)propanoate (PubChem CID 46637742) has the molecular formula C21H24ClN3O7S and a molecular weight of 497.96 g/mol. Its IUPAC name is propan-2-yl 3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-(2-nitrophenyl)propanoate
PubChem CID46637742
Molecular FormulaC21H24ClN3O7S
Molecular Weight497.96 g/mol
Exact Mass497.10
IUPAC Namepropan-2-yl 3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H24ClN3O7S/c1-14(2)32-21(27)12-18(17-9-4-5-10-19(17)25(28)29)23-20(26)13-24(33(3,30)31)16-8-6-7-15(22)11-16/h4-11,14,18H,12-13H2,1-3H3,(H,23,26)
InChIKeyFYALBBUJGMSJGH-UHFFFAOYSA-N
XLogP3.21
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate
CID 50890248
propan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 46637804
propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55567105
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 32758659
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
CID 43895447
propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate
CID 56567837
2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43895448
propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate
CID 55608305
propan-2-yl 3-[(2,5-difluorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440053

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-(2-nitrophenyl)propanoate (CID 46637742) is propan-2-yl 3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-(2-nitrophenyl)propanoate is CC(C)OC(=O)CC(NC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is FYALBBUJGMSJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O7S/c1-14(2)32-21(27)12-18(17-9-4-5-10-19(17)25(28)29)23-20(26)13-24(33(3,30)31)16-8-6-7-15(22)11-16/h4-11,14,18H,12-13H2,1-3H3,(H,23,26).
What are the key properties of propan-2-yl 3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 497.96 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 46637742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).