benzenesulfonic acid;bis(2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide);hydrochloride

C48H31Cl9N4O9S3 — CID 157299144

IUPACbenzenesulfonic acid;bis(2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide);hydrochloride
SMILESCl.O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl.O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl.O=S(=O)(O)c1ccccc1
InChIInChI=1S/2C21H12Cl4N2O3S.C6H6O3S.ClH/c2*22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15;7-10(8,9)6-4-2-1-3-5-6;/h2*1-11,27H;1-5H,(H,7,8,9);1H
InChIKeyQXWHCQNMBLJCAM-UHFFFAOYSA-N
MW1223.07 g/mol
LogP16.24
Rot. Bonds11

About benzenesulfonic acid;bis(2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide);hydrochloride

benzenesulfonic acid;bis(2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide);hydrochloride (PubChem CID 157299144) has the molecular formula C48H31Cl9N4O9S3 and a molecular weight of 1223.07 g/mol. Its IUPAC name is benzenesulfonic acid;bis(2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide);hydrochloride.

Molecular Properties

Compound Namebenzenesulfonic acid;bis(2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide);hydrochloride
PubChem CID157299144
Molecular FormulaC48H31Cl9N4O9S3
Molecular Weight1223.07 g/mol
Exact Mass1217.84
IUPAC Namebenzenesulfonic acid;bis(2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide);hydrochloride
SMILESCl.O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl.O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl.O=S(=O)(O)c1ccccc1
InChIInChI=1S/2C21H12Cl4N2O3S.C6H6O3S.ClH/c2*22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15;7-10(8,9)6-4-2-1-3-5-6;/h2*1-11,27H;1-5H,(H,7,8,9);1H
InChIKeyQXWHCQNMBLJCAM-UHFFFAOYSA-N
XLogP16.24
TPSA190.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.07
LogP ≤ 516.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-2-methylbenzenesulfonamide
CID 70250383
4,6-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-5-methylcyclohexa-1,3-diene-1-sulfonamide
CID 154982761
3-[2,6-dichloro-4-(sulfinoamino)phenoxy]quinoline
CID 164563480
2,4-dichloro-N-[3-chloro-4-[(5-chloro-3-pyridinyl)oxy]phenyl]benzenesulfonamide;2,4-dichloro-N-[3,5-dichloro-4-[(5-chloro-3-pyridinyl)oxy]phenyl]benzenesulfonamide
CID 158112111
(2E,4E)-2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)hepta-2,4-diene-1-sulfonamide
CID 155171677
3-chloro-N,5-dimethyl-4-quinolin-3-yloxyaniline
CID 155171674
N-(5-chloro-6-quinolin-3-yloxy-3-pyridinyl)-2,5-dimethoxybenzenesulfonamide
CID 71462063
3-chloro-5-methoxy-N-methyl-4-quinolin-3-yloxyaniline
CID 155171669
2-chloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-4-methylbenzenesulfinamide
CID 143971627
2,4-dichloro-N-[3-chloro-4-[1-(4-fluorophenyl)pyrazol-4-yl]oxy-5-methylphenyl]benzenesulfonamide
CID 70871008
ethane;N-quinolin-3-ylbenzenesulfonamide
CID 90950237
2-chloro-6-quinolin-3-yloxybenzoic acid
CID 107387494

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;bis(2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide);hydrochloride?
The IUPAC name of benzenesulfonic acid;bis(2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide);hydrochloride (CID 157299144) is benzenesulfonic acid;bis(2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide);hydrochloride.
What is the SMILES notation for benzenesulfonic acid;bis(2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide);hydrochloride?
The canonical SMILES for benzenesulfonic acid;bis(2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide);hydrochloride is Cl.O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl.O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;bis(2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide);hydrochloride?
The InChIKey is QXWHCQNMBLJCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H12Cl4N2O3S.C6H6O3S.ClH/c2*22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15;7-10(8,9)6-4-2-1-3-5-6;/h2*1-11,27H;1-5H,(H,7,8,9);1H.
What are the key properties of benzenesulfonic acid;bis(2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide);hydrochloride?
benzenesulfonic acid;bis(2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide);hydrochloride has a molecular weight of 1223.07 g/mol, XLogP of 16.24, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;bis(2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide);hydrochloride is sourced from PubChem (CID 157299144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).