N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-chloro-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide

C29H21Cl2N5O5S — CID 123993653

IUPACN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-chloro-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide
SMILESO=C(C=Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cl)c(-c4nc5ccccc5[nH]4)c3)c(Cl)c2)cc1)NO
InChIInChI=1S/C29H21Cl2N5O5S/c30-23-13-9-18(15-22(23)28-33-25-3-1-2-4-26(25)34-28)32-29(38)21-12-8-19(16-24(21)31)36-42(40,41)20-10-5-17(6-11-20)7-14-27(37)35-39/h1-16,36,39H,(H,32,38)(H,33,34)(H,35,37)
InChIKeyBHJPWIYCACIYKI-UHFFFAOYSA-N
MW622.49 g/mol
LogP6.11
Rot. Bonds8

About N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-chloro-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide

N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-chloro-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide (PubChem CID 123993653) has the molecular formula C29H21Cl2N5O5S and a molecular weight of 622.49 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-chloro-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-chloro-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide
PubChem CID123993653
Molecular FormulaC29H21Cl2N5O5S
Molecular Weight622.49 g/mol
Exact Mass621.06
IUPAC NameN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-chloro-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide
SMILESO=C(C=Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cl)c(-c4nc5ccccc5[nH]4)c3)c(Cl)c2)cc1)NO
InChIInChI=1S/C29H21Cl2N5O5S/c30-23-13-9-18(15-22(23)28-33-25-3-1-2-4-26(25)34-28)32-29(38)21-12-8-19(16-24(21)31)36-42(40,41)20-10-5-17(6-11-20)7-14-27(37)35-39/h1-16,36,39H,(H,32,38)(H,33,34)(H,35,37)
InChIKeyBHJPWIYCACIYKI-UHFFFAOYSA-N
XLogP6.11
TPSA153.28 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.49
LogP ≤ 56.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide
CID 123752479
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfamoyl]benzamide
CID 123578164
2-chloro-N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-4-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]anilino]methyl]benzamide
CID 130230343
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 11502886
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyridine-4-carboxamide
CID 5346054
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 110162739
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-methoxy-2-methylbenzamide
CID 70967059
(E)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 55555607
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,5-bis(trifluoromethyl)benzamide
CID 89391347
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]thiophene-2-sulfonamide
CID 71229061
4-(benzenesulfonamido)-2-chloro-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 99942022
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide
CID 155125753

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-chloro-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-chloro-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide (CID 123993653) is N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-chloro-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-chloro-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-chloro-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide is O=C(C=Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cl)c(-c4nc5ccccc5[nH]4)c3)c(Cl)c2)cc1)NO.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-chloro-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide?
The InChIKey is BHJPWIYCACIYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N5O5S/c30-23-13-9-18(15-22(23)28-33-25-3-1-2-4-26(25)34-28)32-29(38)21-12-8-19(16-24(21)31)36-42(40,41)20-10-5-17(6-11-20)7-14-27(37)35-39/h1-16,36,39H,(H,32,38)(H,33,34)(H,35,37).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-chloro-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide?
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-chloro-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide has a molecular weight of 622.49 g/mol, XLogP of 6.11, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-chloro-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide is sourced from PubChem (CID 123993653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).