4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide

C22H24Cl2NO6PS — CID 3523795

IUPAC4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide
SMILESCCCOP(=O)(OCCC)C1(NS(=O)(=O)c2ccc(Cl)cc2)C=C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C22H24Cl2NO6PS/c1-3-13-30-32(27,31-14-4-2)22(25-33(28,29)17-11-9-16(23)10-12-17)15-20(24)21(26)18-7-5-6-8-19(18)22/h5-12,15,25H,3-4,13-14H2,1-2H3
InChIKeyCMFVMTDTTIDLAN-UHFFFAOYSA-N
MW532.38 g/mol
LogP5.84
Rot. Bonds10

About 4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide

4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide (PubChem CID 3523795) has the molecular formula C22H24Cl2NO6PS and a molecular weight of 532.38 g/mol. Its IUPAC name is 4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide
PubChem CID3523795
Molecular FormulaC22H24Cl2NO6PS
Molecular Weight532.38 g/mol
Exact Mass531.04
IUPAC Name4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide
SMILESCCCOP(=O)(OCCC)C1(NS(=O)(=O)c2ccc(Cl)cc2)C=C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C22H24Cl2NO6PS/c1-3-13-30-32(27,31-14-4-2)22(25-33(28,29)17-11-9-16(23)10-12-17)15-20(24)21(26)18-7-5-6-8-19(18)22/h5-12,15,25H,3-4,13-14H2,1-2H3
InChIKeyCMFVMTDTTIDLAN-UHFFFAOYSA-N
XLogP5.84
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.38
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide
CID 3523796
4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide
CID 3526647
N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-chloro-4-oxonaphthalen-1-yl]methanesulfonamide
CID 3544343
4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide
CID 3093672
N-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide
CID 3401644
barium(2+);bis((4-chlorophenyl)sulfonyl-di(nonoxy)phosphorylazanide)
CID 4098336
N-(1-butoxy-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl)-4-chlorobenzenesulfonamide
CID 3395119
4-chloro-N-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 3366097
4-chloro-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 2492101
4-chloro-N-[2-(ethoxymethyl)phenyl]benzenesulfonamide
CID 86824925
propyl 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 43020880
4-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 841727

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide (CID 3523795) is 4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide is CCCOP(=O)(OCCC)C1(NS(=O)(=O)c2ccc(Cl)cc2)C=C(Cl)C(=O)c2ccccc21.
What is the InChIKey of 4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide?
The InChIKey is CMFVMTDTTIDLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2NO6PS/c1-3-13-30-32(27,31-14-4-2)22(25-33(28,29)17-11-9-16(23)10-12-17)15-20(24)21(26)18-7-5-6-8-19(18)22/h5-12,15,25H,3-4,13-14H2,1-2H3.
What are the key properties of 4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide?
4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide has a molecular weight of 532.38 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide is sourced from PubChem (CID 3523795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).