2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate

C21H24ClN4O5S- — CID 146637073

IUPAC2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate
SMILESC/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)NCCS(=O)[O-])c2)c1
InChIInChI=1S/C21H25ClN4O5S/c1-13(26-29)14-5-4-6-15(11-14)21(2,3)25-20(28)24-16-7-8-18(22)17(12-16)19(27)23-9-10-32(30)31/h4-8,11-12,29H,9-10H2,1-3H3,(H,23,27)(H,30,31)(H2,24,25,28)/p-1/b26-13+
InChIKeyBXWFJNYXEFAIBS-LGJNPRDNSA-M
MW479.97 g/mol
LogP3.20
Rot. Bonds8

About 2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate

2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate (PubChem CID 146637073) has the molecular formula C21H24ClN4O5S- and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate.

Molecular Properties

Compound Name2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate
PubChem CID146637073
Molecular FormulaC21H24ClN4O5S-
Molecular Weight479.97 g/mol
Exact Mass479.12
IUPAC Name2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate
SMILESC/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)NCCS(=O)[O-])c2)c1
InChIInChI=1S/C21H25ClN4O5S/c1-13(26-29)14-5-4-6-15(11-14)21(2,3)25-20(28)24-16-7-8-18(22)17(12-16)19(27)23-9-10-32(30)31/h4-8,11-12,29H,9-10H2,1-3H3,(H,23,27)(H,30,31)(H2,24,25,28)/p-1/b26-13+
InChIKeyBXWFJNYXEFAIBS-LGJNPRDNSA-M
XLogP3.20
TPSA142.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
CID 46916985
1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea
CID 87412758
2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide
CID 78075223
1-[4-chloro-3-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
CID 144576161
1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea
CID 90063329
2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 73296950
1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea
CID 118259596
5-(tert-butylcarbamoylamino)-2-chloro-N-[2-(ethylamino)ethyl]benzamide
CID 119505718
2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate
CID 118259613
1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 118001195
1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrosophenyl)urea
CID 87413014
1-(3,4-dichlorophenyl)-3-[2-(3-phenylphenyl)propan-2-yl]urea
CID 70850941

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate?
The IUPAC name of 2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate (CID 146637073) is 2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate.
What is the SMILES notation for 2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate?
The canonical SMILES for 2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate is C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)NCCS(=O)[O-])c2)c1.
What is the InChIKey of 2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate?
The InChIKey is BXWFJNYXEFAIBS-LGJNPRDNSA-M. The full InChI is InChI=1S/C21H25ClN4O5S/c1-13(26-29)14-5-4-6-15(11-14)21(2,3)25-20(28)24-16-7-8-18(22)17(12-16)19(27)23-9-10-32(30)31/h4-8,11-12,29H,9-10H2,1-3H3,(H,23,27)(H,30,31)(H2,24,25,28)/p-1/b26-13+.
What are the key properties of 2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate?
2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate has a molecular weight of 479.97 g/mol, XLogP of 3.20, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate is sourced from PubChem (CID 146637073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).