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

C23H26ClN2NaO6S — CID 146061416

IUPACsodium 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-oxidocyclohexane-1-carboxamide
SMILESO=C(N[O-])C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.[Na+]
InChIInChI=1S/C23H26ClN2O6S.Na/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;/h3-4,7-10,13,16,18H,1-2,5-6,11-12,14-15H2,(H-,25,27,28);/q-1;+1
InChIKeyMCLQXPOKFQKLKP-UHFFFAOYSA-N
MW516.98 g/mol
LogP0.73
Rot. Bonds7

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

sodium 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-oxidocyclohexane-1-carboxamide (PubChem CID 146061416) has the molecular formula C23H26ClN2NaO6S and a molecular weight of 516.98 g/mol. Its IUPAC name is sodium 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-oxidocyclohexane-1-carboxamide.

Molecular Properties

Compound Namesodium 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-oxidocyclohexane-1-carboxamide
PubChem CID146061416
Molecular FormulaC23H26ClN2NaO6S
Molecular Weight516.98 g/mol
Exact Mass516.11
IUPAC Namesodium 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-oxidocyclohexane-1-carboxamide
SMILESO=C(N[O-])C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.[Na+]
InChIInChI=1S/C23H26ClN2O6S.Na/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;/h3-4,7-10,13,16,18H,1-2,5-6,11-12,14-15H2,(H-,25,27,28);/q-1;+1
InChIKeyMCLQXPOKFQKLKP-UHFFFAOYSA-N
XLogP0.73
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.98
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide
CID 92695230
4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 20967363
sodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 146061418
ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 46371555
4-[[(3-chloro-2-methylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-hydroxycyclohexane-1-carboxamide
CID 92695209
ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 5323291
sodium 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 146071514
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-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 1077664
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

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-oxidocyclohexane-1-carboxamide?
The IUPAC name of sodium 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-oxidocyclohexane-1-carboxamide (CID 146061416) is sodium 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-oxidocyclohexane-1-carboxamide.
What is the SMILES notation for sodium 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-oxidocyclohexane-1-carboxamide?
The canonical SMILES for sodium 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-oxidocyclohexane-1-carboxamide is O=C(N[O-])C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.[Na+].
What is the InChIKey of sodium 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-oxidocyclohexane-1-carboxamide?
The InChIKey is MCLQXPOKFQKLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN2O6S.Na/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;/h3-4,7-10,13,16,18H,1-2,5-6,11-12,14-15H2,(H-,25,27,28);/q-1;+1.
What are the key properties of sodium 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-oxidocyclohexane-1-carboxamide?
sodium 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-oxidocyclohexane-1-carboxamide has a molecular weight of 516.98 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-oxidocyclohexane-1-carboxamide is sourced from PubChem (CID 146061416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).