1-(1H-imidazol-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-7-carbonylamino)propanoate

C24H25Cl2N7O5S — CID 67662009

IUPAC1-(1H-imidazol-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-7-carbonylamino)propanoate
SMILESCCCC(Nc1ncc[nH]1)OC(=O)C(CNC(=O)c1cccc2cn[nH]c12)NS(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H25Cl2N7O5S/c1-2-5-19(31-24-27-10-11-28-24)38-23(35)18(33-39(36,37)21-16(25)8-4-9-17(21)26)13-29-22(34)15-7-3-6-14-12-30-32-20(14)15/h3-4,6-12,18-19,33H,2,5,13H2,1H3,(H,29,34)(H,30,32)(H2,27,28,31)
InChIKeyWQIKCPDFIZEMHD-UHFFFAOYSA-N
MW594.48 g/mol
LogP3.45
Rot. Bonds12

About 1-(1H-imidazol-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-7-carbonylamino)propanoate

1-(1H-imidazol-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-7-carbonylamino)propanoate (PubChem CID 67662009) has the molecular formula C24H25Cl2N7O5S and a molecular weight of 594.48 g/mol. Its IUPAC name is 1-(1H-imidazol-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-7-carbonylamino)propanoate.

Molecular Properties

Compound Name1-(1H-imidazol-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-7-carbonylamino)propanoate
PubChem CID67662009
Molecular FormulaC24H25Cl2N7O5S
Molecular Weight594.48 g/mol
Exact Mass593.10
IUPAC Name1-(1H-imidazol-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-7-carbonylamino)propanoate
SMILESCCCC(Nc1ncc[nH]1)OC(=O)C(CNC(=O)c1cccc2cn[nH]c12)NS(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H25Cl2N7O5S/c1-2-5-19(31-24-27-10-11-28-24)38-23(35)18(33-39(36,37)21-16(25)8-4-9-17(21)26)13-29-22(34)15-7-3-6-14-12-30-32-20(14)15/h3-4,6-12,18-19,33H,2,5,13H2,1H3,(H,29,34)(H,30,32)(H2,27,28,31)
InChIKeyWQIKCPDFIZEMHD-UHFFFAOYSA-N
XLogP3.45
TPSA170.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.48
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-dihydro-1H-imidazol-2-ylamino)butyl 3-(1H-indazole-7-carbonylamino)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 67661858
1-(pyridin-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-6-carbonylamino)propanoate
CID 67661903
4-(1H-indazole-7-carbonylamino)-3-methylbutanoic acid
CID 75498144
N-[2-(methylamino)propyl]-1H-indazole-7-carboxamide;hydrochloride
CID 120826936
propan-2-yl 3-(1H-indazole-7-carbonylamino)propanoate
CID 47150573
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indazole-7-carboxamide
CID 110885725
N-(2-cyclopentyl-2-hydroxyethyl)-1H-indazole-7-carboxamide
CID 111426218
N-[(2-propan-2-yloxy-3-pyridinyl)methyl]-1H-indazole-7-carboxamide
CID 47057623
N-(2-hydroxy-2-propylpentyl)-1H-indazole-7-carboxamide
CID 111444821
(2S)-5-amino-2-(1H-indazole-7-carbonylamino)-5-oxopentanoic acid
CID 167788429
N-[[4-(difluoromethoxy)phenyl]methyl]-1H-indazole-7-carboxamide
CID 43048623
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-1H-indazole-7-carboxamide
CID 118929134

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-7-carbonylamino)propanoate?
The IUPAC name of 1-(1H-imidazol-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-7-carbonylamino)propanoate (CID 67662009) is 1-(1H-imidazol-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-7-carbonylamino)propanoate.
What is the SMILES notation for 1-(1H-imidazol-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-7-carbonylamino)propanoate?
The canonical SMILES for 1-(1H-imidazol-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-7-carbonylamino)propanoate is CCCC(Nc1ncc[nH]1)OC(=O)C(CNC(=O)c1cccc2cn[nH]c12)NS(=O)(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(1H-imidazol-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-7-carbonylamino)propanoate?
The InChIKey is WQIKCPDFIZEMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N7O5S/c1-2-5-19(31-24-27-10-11-28-24)38-23(35)18(33-39(36,37)21-16(25)8-4-9-17(21)26)13-29-22(34)15-7-3-6-14-12-30-32-20(14)15/h3-4,6-12,18-19,33H,2,5,13H2,1H3,(H,29,34)(H,30,32)(H2,27,28,31).
What are the key properties of 1-(1H-imidazol-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-7-carbonylamino)propanoate?
1-(1H-imidazol-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-7-carbonylamino)propanoate has a molecular weight of 594.48 g/mol, XLogP of 3.45, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-7-carbonylamino)propanoate is sourced from PubChem (CID 67662009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).