4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-dipentoxyphosphorylphenyl]benzenesulfonamide

C28H35Cl2N2O7PS2 — CID 5208098

IUPAC4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-dipentoxyphosphorylphenyl]benzenesulfonamide
SMILESCCCCCOP(=O)(OCCCCC)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H35Cl2N2O7PS2/c1-3-5-7-19-38-40(33,39-20-8-6-4-2)28-21-24(31-41(34,35)25-14-9-22(29)10-15-25)13-18-27(28)32-42(36,37)26-16-11-23(30)12-17-26/h9-18,21,31-32H,3-8,19-20H2,1-2H3
InChIKeyBLPUVCATQYDTSC-UHFFFAOYSA-N
MW677.61 g/mol
LogP7.83
Rot. Bonds17

About 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-dipentoxyphosphorylphenyl]benzenesulfonamide

4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-dipentoxyphosphorylphenyl]benzenesulfonamide (PubChem CID 5208098) has the molecular formula C28H35Cl2N2O7PS2 and a molecular weight of 677.61 g/mol. Its IUPAC name is 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-dipentoxyphosphorylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-dipentoxyphosphorylphenyl]benzenesulfonamide
PubChem CID5208098
Molecular FormulaC28H35Cl2N2O7PS2
Molecular Weight677.61 g/mol
Exact Mass676.10
IUPAC Name4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-dipentoxyphosphorylphenyl]benzenesulfonamide
SMILESCCCCCOP(=O)(OCCCCC)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H35Cl2N2O7PS2/c1-3-5-7-19-38-40(33,39-20-8-6-4-2)28-21-24(31-41(34,35)25-14-9-22(29)10-15-25)13-18-27(28)32-42(36,37)26-16-11-23(30)12-17-26/h9-18,21,31-32H,3-8,19-20H2,1-2H3
InChIKeyBLPUVCATQYDTSC-UHFFFAOYSA-N
XLogP7.83
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.61
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-(4-hexoxyphenyl)benzamide
CID 22646312
N-[4-(butylamino)phenyl]-4-chlorobenzenesulfonamide
CID 112980277
barium(2+);bis((4-chlorophenyl)sulfonyl-di(nonoxy)phosphorylazanide)
CID 4098336
N-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide
CID 15729306
4-chloro-N-(3-chloro-4-methoxyphenyl)benzenesulfonamide
CID 808097
N-(4-chlorophenyl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22202641
4-chloro-N-(4-propylphenyl)benzenesulfonamide
CID 167013208
4-[(4-chlorophenyl)sulfonylamino]-N-ethylbenzenesulfonamide
CID 22203365
N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide
CID 71344674
4-chloro-N-(3,4-difluorophenyl)benzenesulfonamide
CID 5241140
N-(3-chlorophenyl)-4-pentylbenzenesulfonamide
CID 3741817
N-(4-hydroxyphenyl)-4-pentoxybenzenesulfonamide
CID 18515517

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-dipentoxyphosphorylphenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-dipentoxyphosphorylphenyl]benzenesulfonamide (CID 5208098) is 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-dipentoxyphosphorylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-dipentoxyphosphorylphenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-dipentoxyphosphorylphenyl]benzenesulfonamide is CCCCCOP(=O)(OCCCCC)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-dipentoxyphosphorylphenyl]benzenesulfonamide?
The InChIKey is BLPUVCATQYDTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N2O7PS2/c1-3-5-7-19-38-40(33,39-20-8-6-4-2)28-21-24(31-41(34,35)25-14-9-22(29)10-15-25)13-18-27(28)32-42(36,37)26-16-11-23(30)12-17-26/h9-18,21,31-32H,3-8,19-20H2,1-2H3.
What are the key properties of 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-dipentoxyphosphorylphenyl]benzenesulfonamide?
4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-dipentoxyphosphorylphenyl]benzenesulfonamide has a molecular weight of 677.61 g/mol, XLogP of 7.83, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-dipentoxyphosphorylphenyl]benzenesulfonamide is sourced from PubChem (CID 5208098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).