4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide

C33H39ClNO8PS2 — CID 3526647

IUPAC4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide
SMILESCCCCCOP(=O)(OCCCCC)C1(NS(=O)(=O)c2ccc(Cl)cc2)C=C(S(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc21
InChIInChI=1S/C33H39ClNO8PS2/c1-4-6-10-22-42-44(37,43-23-11-7-5-2)33(35-46(40,41)28-20-16-26(34)17-21-28)24-31(32(36)29-12-8-9-13-30(29)33)45(38,39)27-18-14-25(3)15-19-27/h8-9,12-21,24,35H,4-7,10-11,22-23H2,1-3H3
InChIKeyMGEBNCUDLBGTIF-UHFFFAOYSA-N
MW708.24 g/mol
LogP7.94
Rot. Bonds16

About 4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide

4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide (PubChem CID 3526647) has the molecular formula C33H39ClNO8PS2 and a molecular weight of 708.24 g/mol. Its IUPAC name is 4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide
PubChem CID3526647
Molecular FormulaC33H39ClNO8PS2
Molecular Weight708.24 g/mol
Exact Mass707.15
IUPAC Name4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide
SMILESCCCCCOP(=O)(OCCCCC)C1(NS(=O)(=O)c2ccc(Cl)cc2)C=C(S(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc21
InChIInChI=1S/C33H39ClNO8PS2/c1-4-6-10-22-42-44(37,43-23-11-7-5-2)33(35-46(40,41)28-20-16-26(34)17-21-28)24-31(32(36)29-12-8-9-13-30(29)33)45(38,39)27-18-14-25(3)15-19-27/h8-9,12-21,24,35H,4-7,10-11,22-23H2,1-3H3
InChIKeyMGEBNCUDLBGTIF-UHFFFAOYSA-N
XLogP7.94
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.24
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide
CID 3511080
4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide
CID 3523795
N-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide
CID 3523796
barium(2+);bis((4-chlorophenyl)sulfonyl-di(nonoxy)phosphorylazanide)
CID 4098336
4-chloro-N-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide
CID 3093672
N-(4-chlorophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 10593652
N-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide
CID 3401644
N-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide
CID 1252458
N-(1-butoxy-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl)-4-chlorobenzenesulfonamide
CID 3395119
N-(1-hexoxyethyl)-4-methylbenzenesulfonamide
CID 122209836
1-chloro-4-methylbenzene;pentane
CID 142041532
tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98199461

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide (CID 3526647) is 4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide is CCCCCOP(=O)(OCCCCC)C1(NS(=O)(=O)c2ccc(Cl)cc2)C=C(S(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc21.
What is the InChIKey of 4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide?
The InChIKey is MGEBNCUDLBGTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClNO8PS2/c1-4-6-10-22-42-44(37,43-23-11-7-5-2)33(35-46(40,41)28-20-16-26(34)17-21-28)24-31(32(36)29-12-8-9-13-30(29)33)45(38,39)27-18-14-25(3)15-19-27/h8-9,12-21,24,35H,4-7,10-11,22-23H2,1-3H3.
What are the key properties of 4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide?
4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide has a molecular weight of 708.24 g/mol, XLogP of 7.94, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 3526647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).