4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide

C23H27ClN2O6S — CID 92695230

IUPAC4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide
SMILESO=C(NO)C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H27ClN2O6S/c24-19-7-3-17(4-8-19)15-26(14-16-1-5-18(6-2-16)23(27)25-28)33(29,30)20-9-10-21-22(13-20)32-12-11-31-21/h3-4,7-10,13,16,18,28H,1-2,5-6,11-12,14-15H2,(H,25,27)
InChIKeyMVUMZLOAUGTZFB-UHFFFAOYSA-N
MW495.00 g/mol
LogP3.61
Rot. Bonds7

About 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide

4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide (PubChem CID 92695230) has the molecular formula C23H27ClN2O6S and a molecular weight of 495.00 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide
PubChem CID92695230
Molecular FormulaC23H27ClN2O6S
Molecular Weight495.00 g/mol
Exact Mass494.13
IUPAC Name4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide
SMILESO=C(NO)C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H27ClN2O6S/c24-19-7-3-17(4-8-19)15-26(14-16-1-5-18(6-2-16)23(27)25-28)33(29,30)20-9-10-21-22(13-20)32-12-11-31-21/h3-4,7-10,13,16,18,28H,1-2,5-6,11-12,14-15H2,(H,25,27)
InChIKeyMVUMZLOAUGTZFB-UHFFFAOYSA-N
XLogP3.61
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

sodium 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 146061416
4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 20967363
4-[[(3-chloro-2-methylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-hydroxycyclohexane-1-carboxamide
CID 92695209
ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 46371555
ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 5323291
ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 46371558
N'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclopropanecarbohydrazide
CID 8523809
N-[(3-chlorophenyl)methyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260167
2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 4219426
2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-(3,4-difluorophenyl)acetamide
CID 2109646
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethanone
CID 64643185

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide?
The IUPAC name of 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide (CID 92695230) is 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide is O=C(NO)C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide?
The InChIKey is MVUMZLOAUGTZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O6S/c24-19-7-3-17(4-8-19)15-26(14-16-1-5-18(6-2-16)23(27)25-28)33(29,30)20-9-10-21-22(13-20)32-12-11-31-21/h3-4,7-10,13,16,18,28H,1-2,5-6,11-12,14-15H2,(H,25,27).
What are the key properties of 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide?
4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide has a molecular weight of 495.00 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 92695230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).