N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide

C22H29N5O5S — CID 101199613

IUPACN-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(N3CCN(C)CC3)CC2C(=O)NO)cc1
InChIInChI=1S/C22H29N5O5S/c1-24-11-13-25(14-12-24)26-16-21(22(28)23-29)27(15-17-5-3-4-6-20(17)26)33(30,31)19-9-7-18(32-2)8-10-19/h3-10,21,29H,11-16H2,1-2H3,(H,23,28)
InChIKeyPMRHOSSURPQGPV-UHFFFAOYSA-N
MW475.57 g/mol
LogP0.74
Rot. Bonds5

About N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide

N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide (PubChem CID 101199613) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
PubChem CID101199613
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC NameN-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(N3CCN(C)CC3)CC2C(=O)NO)cc1
InChIInChI=1S/C22H29N5O5S/c1-24-11-13-25(14-12-24)26-16-21(22(28)23-29)27(15-17-5-3-4-6-20(17)26)33(30,31)19-9-7-18(32-2)8-10-19/h3-10,21,29H,11-16H2,1-2H3,(H,23,28)
InChIKeyPMRHOSSURPQGPV-UHFFFAOYSA-N
XLogP0.74
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
4-cyclopropyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-5-oxopiperazine-2-carboxamide
CID 10177120
1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612773
4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-5-oxopiperazine-2-carboxamide
CID 10200090
1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 151863230
(2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyrrolidine-2-carboxamide
CID 10549612
methyl 1-[(E)-but-2-enyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612852
N-hydroxy-4-methyl-1-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylpiperazine-2-carboxamide
CID 54555315
1-(2-methoxyacetyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 15462790
4-(4-methoxyphenyl)sulfonyl-1-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612924
4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 150192604

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?
The IUPAC name of N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide (CID 101199613) is N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide.
What is the SMILES notation for N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?
The canonical SMILES for N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide is COc1ccc(S(=O)(=O)N2Cc3ccccc3N(N3CCN(C)CC3)CC2C(=O)NO)cc1.
What is the InChIKey of N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?
The InChIKey is PMRHOSSURPQGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-24-11-13-25(14-12-24)26-16-21(22(28)23-29)27(15-17-5-3-4-6-20(17)26)33(30,31)19-9-7-18(32-2)8-10-19/h3-10,21,29H,11-16H2,1-2H3,(H,23,28).
What are the key properties of N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?
N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide is sourced from PubChem (CID 101199613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).