N-[[3-chloro-4-[difluoro(phosphoroso)methyl]phenyl]methyl]-N-[[4-(3-cyanophenyl)phenyl]methyl]-2-(1-hydroxyethyl)benzenesulfonamide

C30H24ClF2N2O4PS — CID 143170647

IUPACN-[[3-chloro-4-[difluoro(phosphoroso)methyl]phenyl]methyl]-N-[[4-(3-cyanophenyl)phenyl]methyl]-2-(1-hydroxyethyl)benzenesulfonamide
SMILESCC(O)c1ccccc1S(=O)(=O)N(Cc1ccc(-c2cccc(C#N)c2)cc1)Cc1ccc(C(F)(F)P=O)c(Cl)c1
InChIInChI=1S/C30H24ClF2N2O4PS/c1-20(36)26-7-2-3-8-29(26)41(38,39)35(19-23-11-14-27(28(31)16-23)30(32,33)40-37)18-21-9-12-24(13-10-21)25-6-4-5-22(15-25)17-34/h2-16,20,36H,18-19H2,1H3
InChIKeyQHIXOLNFLMQTCN-UHFFFAOYSA-N
MW613.02 g/mol
LogP7.66
Rot. Bonds10

About N-[[3-chloro-4-[difluoro(phosphoroso)methyl]phenyl]methyl]-N-[[4-(3-cyanophenyl)phenyl]methyl]-2-(1-hydroxyethyl)benzenesulfonamide

N-[[3-chloro-4-[difluoro(phosphoroso)methyl]phenyl]methyl]-N-[[4-(3-cyanophenyl)phenyl]methyl]-2-(1-hydroxyethyl)benzenesulfonamide (PubChem CID 143170647) has the molecular formula C30H24ClF2N2O4PS and a molecular weight of 613.02 g/mol. Its IUPAC name is N-[[3-chloro-4-[difluoro(phosphoroso)methyl]phenyl]methyl]-N-[[4-(3-cyanophenyl)phenyl]methyl]-2-(1-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[difluoro(phosphoroso)methyl]phenyl]methyl]-N-[[4-(3-cyanophenyl)phenyl]methyl]-2-(1-hydroxyethyl)benzenesulfonamide
PubChem CID143170647
Molecular FormulaC30H24ClF2N2O4PS
Molecular Weight613.02 g/mol
Exact Mass612.09
IUPAC NameN-[[3-chloro-4-[difluoro(phosphoroso)methyl]phenyl]methyl]-N-[[4-(3-cyanophenyl)phenyl]methyl]-2-(1-hydroxyethyl)benzenesulfonamide
SMILESCC(O)c1ccccc1S(=O)(=O)N(Cc1ccc(-c2cccc(C#N)c2)cc1)Cc1ccc(C(F)(F)P=O)c(Cl)c1
InChIInChI=1S/C30H24ClF2N2O4PS/c1-20(36)26-7-2-3-8-29(26)41(38,39)35(19-23-11-14-27(28(31)16-23)30(32,33)40-37)18-21-9-12-24(13-10-21)25-6-4-5-22(15-25)17-34/h2-16,20,36H,18-19H2,1H3
InChIKeyQHIXOLNFLMQTCN-UHFFFAOYSA-N
XLogP7.66
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.02
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[difluoro(phosphoroso)methyl]phenyl]methyl]-N-[[4-(3-cyanophenyl)phenyl]methyl]-2-(1-hydroxyethyl)benzenesulfonamide?
The IUPAC name of N-[[3-chloro-4-[difluoro(phosphoroso)methyl]phenyl]methyl]-N-[[4-(3-cyanophenyl)phenyl]methyl]-2-(1-hydroxyethyl)benzenesulfonamide (CID 143170647) is N-[[3-chloro-4-[difluoro(phosphoroso)methyl]phenyl]methyl]-N-[[4-(3-cyanophenyl)phenyl]methyl]-2-(1-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for N-[[3-chloro-4-[difluoro(phosphoroso)methyl]phenyl]methyl]-N-[[4-(3-cyanophenyl)phenyl]methyl]-2-(1-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for N-[[3-chloro-4-[difluoro(phosphoroso)methyl]phenyl]methyl]-N-[[4-(3-cyanophenyl)phenyl]methyl]-2-(1-hydroxyethyl)benzenesulfonamide is CC(O)c1ccccc1S(=O)(=O)N(Cc1ccc(-c2cccc(C#N)c2)cc1)Cc1ccc(C(F)(F)P=O)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-[difluoro(phosphoroso)methyl]phenyl]methyl]-N-[[4-(3-cyanophenyl)phenyl]methyl]-2-(1-hydroxyethyl)benzenesulfonamide?
The InChIKey is QHIXOLNFLMQTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF2N2O4PS/c1-20(36)26-7-2-3-8-29(26)41(38,39)35(19-23-11-14-27(28(31)16-23)30(32,33)40-37)18-21-9-12-24(13-10-21)25-6-4-5-22(15-25)17-34/h2-16,20,36H,18-19H2,1H3.
What are the key properties of N-[[3-chloro-4-[difluoro(phosphoroso)methyl]phenyl]methyl]-N-[[4-(3-cyanophenyl)phenyl]methyl]-2-(1-hydroxyethyl)benzenesulfonamide?
N-[[3-chloro-4-[difluoro(phosphoroso)methyl]phenyl]methyl]-N-[[4-(3-cyanophenyl)phenyl]methyl]-2-(1-hydroxyethyl)benzenesulfonamide has a molecular weight of 613.02 g/mol, XLogP of 7.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[difluoro(phosphoroso)methyl]phenyl]methyl]-N-[[4-(3-cyanophenyl)phenyl]methyl]-2-(1-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 143170647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).