N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-3-chlorobenzenesulfonamide

C19H16Cl2N2O3S2 — CID 67971801

IUPACN-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-3-chlorobenzenesulfonamide
SMILESNc1cccc(CS(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C19H16Cl2N2O3S2/c20-14-4-2-6-17(10-14)28(25,26)23-18-11-15(21)7-8-19(18)27(24)12-13-3-1-5-16(22)9-13/h1-11,23H,12,22H2
InChIKeyQMBSDPHCKOUOBD-UHFFFAOYSA-N
MW455.39 g/mol
LogP4.68
Rot. Bonds6

About N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-3-chlorobenzenesulfonamide

N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-3-chlorobenzenesulfonamide (PubChem CID 67971801) has the molecular formula C19H16Cl2N2O3S2 and a molecular weight of 455.39 g/mol. Its IUPAC name is N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-3-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-3-chlorobenzenesulfonamide
PubChem CID67971801
Molecular FormulaC19H16Cl2N2O3S2
Molecular Weight455.39 g/mol
Exact Mass454.00
IUPAC NameN-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-3-chlorobenzenesulfonamide
SMILESNc1cccc(CS(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C19H16Cl2N2O3S2/c20-14-4-2-6-17(10-14)28(25,26)23-18-11-15(21)7-8-19(18)27(24)12-13-3-1-5-16(22)9-13/h1-11,23H,12,22H2
InChIKeyQMBSDPHCKOUOBD-UHFFFAOYSA-N
XLogP4.68
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 88536903
3-chloro-N-(2,4-dichlorophenyl)benzenesulfonamide
CID 26952629
3-amino-N-(3-chlorophenyl)benzenesulfonamide
CID 3828479
N-[2-(aminomethyl)phenyl]-3-chlorobenzenesulfonamide
CID 64897005
3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline
CID 113318169
3-chloro-N-(3-chlorophenyl)sulfonylbenzenesulfonamide
CID 18537457
3-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 8500608
3-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 889559
N-[1-(3-aminophenyl)ethyl]-3-chlorobenzenesulfonamide
CID 43297970
3-chloro-N-(2-methylphenyl)benzenesulfonamide
CID 26952259
3-amino-N-(3-chloro-2-methylphenyl)benzenesulfonamide
CID 18070649
3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190457

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-3-chlorobenzenesulfonamide?
The IUPAC name of N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-3-chlorobenzenesulfonamide (CID 67971801) is N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-3-chlorobenzenesulfonamide.
What is the SMILES notation for N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-3-chlorobenzenesulfonamide?
The canonical SMILES for N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-3-chlorobenzenesulfonamide is Nc1cccc(CS(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-3-chlorobenzenesulfonamide?
The InChIKey is QMBSDPHCKOUOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3S2/c20-14-4-2-6-17(10-14)28(25,26)23-18-11-15(21)7-8-19(18)27(24)12-13-3-1-5-16(22)9-13/h1-11,23H,12,22H2.
What are the key properties of N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-3-chlorobenzenesulfonamide?
N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-3-chlorobenzenesulfonamide has a molecular weight of 455.39 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-3-chlorobenzenesulfonamide is sourced from PubChem (CID 67971801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).