N-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide

C22H24BrClNO6PS — CID 3523796

IUPACN-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide
SMILESCCCOP(=O)(OCCC)C1(NS(=O)(=O)c2ccc(Cl)cc2)C=C(Br)C(=O)c2ccccc21
InChIInChI=1S/C22H24BrClNO6PS/c1-3-13-30-32(27,31-14-4-2)22(25-33(28,29)17-11-9-16(24)10-12-17)15-20(23)21(26)18-7-5-6-8-19(18)22/h5-12,15,25H,3-4,13-14H2,1-2H3
InChIKeyOFMNGFNQJJUPSI-UHFFFAOYSA-N
MW576.83 g/mol
LogP5.99
Rot. Bonds10

About N-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide

N-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide (PubChem CID 3523796) has the molecular formula C22H24BrClNO6PS and a molecular weight of 576.83 g/mol. Its IUPAC name is N-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide
PubChem CID3523796
Molecular FormulaC22H24BrClNO6PS
Molecular Weight576.83 g/mol
Exact Mass574.99
IUPAC NameN-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide
SMILESCCCOP(=O)(OCCC)C1(NS(=O)(=O)c2ccc(Cl)cc2)C=C(Br)C(=O)c2ccccc21
InChIInChI=1S/C22H24BrClNO6PS/c1-3-13-30-32(27,31-14-4-2)22(25-33(28,29)17-11-9-16(24)10-12-17)15-20(23)21(26)18-7-5-6-8-19(18)22/h5-12,15,25H,3-4,13-14H2,1-2H3
InChIKeyOFMNGFNQJJUPSI-UHFFFAOYSA-N
XLogP5.99
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.83
LogP ≤ 55.99
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

4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide
CID 3523795
4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide
CID 3526647
N-[3-(benzenesulfonyl)-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl]benzenesulfonamide
CID 3502783
4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide
CID 3093672
N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-chloro-4-oxonaphthalen-1-yl]methanesulfonamide
CID 3544343
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-(ethoxymethyl)phenyl]benzenesulfonamide
CID 86824925
propyl 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 43020880
1-(4-chlorophenyl)sulfonyl-3-[(2-methoxyphenyl)methyl]urea
CID 44586473

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide?
The IUPAC name of N-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide (CID 3523796) is N-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide?
The canonical SMILES for N-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide is CCCOP(=O)(OCCC)C1(NS(=O)(=O)c2ccc(Cl)cc2)C=C(Br)C(=O)c2ccccc21.
What is the InChIKey of N-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide?
The InChIKey is OFMNGFNQJJUPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClNO6PS/c1-3-13-30-32(27,31-14-4-2)22(25-33(28,29)17-11-9-16(24)10-12-17)15-20(23)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 N-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide?
N-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide has a molecular weight of 576.83 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide is sourced from PubChem (CID 3523796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).