N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxamide

C17H23N5O7S2 — CID 21340801

IUPACN-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cn(C)cn3)CCC2C(=O)NO)cc1
InChIInChI=1S/C17H23N5O7S2/c1-20-11-16(18-12-20)31(27,28)21-8-7-15(17(23)19-24)22(10-9-21)30(25,26)14-5-3-13(29-2)4-6-14/h3-6,11-12,15,24H,7-10H2,1-2H3,(H,19,23)
InChIKeyCNDCCBOSTVCBMM-UHFFFAOYSA-N
MW473.53 g/mol
LogP-0.61
Rot. Bonds6

About N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxamide

N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxamide (PubChem CID 21340801) has the molecular formula C17H23N5O7S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxamide
PubChem CID21340801
Molecular FormulaC17H23N5O7S2
Molecular Weight473.53 g/mol
Exact Mass473.10
IUPAC NameN-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cn(C)cn3)CCC2C(=O)NO)cc1
InChIInChI=1S/C17H23N5O7S2/c1-20-11-16(18-12-20)31(27,28)21-8-7-15(17(23)19-24)22(10-9-21)30(25,26)14-5-3-13(29-2)4-6-14/h3-6,11-12,15,24H,7-10H2,1-2H3,(H,19,23)
InChIKeyCNDCCBOSTVCBMM-UHFFFAOYSA-N
XLogP-0.61
TPSA151.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxylic acid
CID 21340802
4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 71809049
1-(4-methoxyphenyl)-4-(1-methylimidazol-4-yl)sulfonylpiperazine
CID 20958623
N-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 20958655
(3R)-N-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 92710886
(3R)-N-hydroxy-4-[4-(4-methoxyphenoxy)phenyl]sulfonylmorpholine-3-carboxamide
CID 18345614
4-(cyclohexanecarbonyl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide
CID 10550304
N-(4-ethoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 53085419
N,5-dihydroxy-1-[4-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxamide
CID 20712390
1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylphenoxy)piperidine
CID 131934981
N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-(1,2-oxazole-5-carbonyl)piperazine-2-carboxamide
CID 10716486
(3R)-N-(2,4-dimethoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 92710882

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxamide?
The IUPAC name of N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxamide (CID 21340801) is N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxamide.
What is the SMILES notation for N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxamide?
The canonical SMILES for N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxamide is COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cn(C)cn3)CCC2C(=O)NO)cc1.
What is the InChIKey of N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxamide?
The InChIKey is CNDCCBOSTVCBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O7S2/c1-20-11-16(18-12-20)31(27,28)21-8-7-15(17(23)19-24)22(10-9-21)30(25,26)14-5-3-13(29-2)4-6-14/h3-6,11-12,15,24H,7-10H2,1-2H3,(H,19,23).
What are the key properties of N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxamide?
N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxamide has a molecular weight of 473.53 g/mol, XLogP of -0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-5-carboxamide is sourced from PubChem (CID 21340801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).