4-chloro-N-[naphthalen-2-yloxy-phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]benzenesulfonamide

C34H30ClN2O3PS — CID 98889230

IUPAC4-chloro-N-[naphthalen-2-yloxy-phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]benzenesulfonamide
SMILESCN1/C(=C/[P@@](=NS(=O)(=O)c2ccc(Cl)cc2)(Oc2ccc3ccccc3c2)c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C34H30ClN2O3PS/c1-34(2)31-15-9-10-16-32(31)37(3)33(34)24-41(29-13-5-4-6-14-29,36-42(38,39)30-21-18-27(35)19-22-30)40-28-20-17-25-11-7-8-12-26(25)23-28/h4-24H,1-3H3/b33-24+/t41-/m1/s1
InChIKeyWVWKFYLZTYVVEY-JKMSFXAUSA-N
MW613.12 g/mol
LogP8.97
Rot. Bonds6

About 4-chloro-N-[naphthalen-2-yloxy-phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]benzenesulfonamide

4-chloro-N-[naphthalen-2-yloxy-phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]benzenesulfonamide (PubChem CID 98889230) has the molecular formula C34H30ClN2O3PS and a molecular weight of 613.12 g/mol. Its IUPAC name is 4-chloro-N-[naphthalen-2-yloxy-phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[naphthalen-2-yloxy-phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]benzenesulfonamide
PubChem CID98889230
Molecular FormulaC34H30ClN2O3PS
Molecular Weight613.12 g/mol
Exact Mass612.14
IUPAC Name4-chloro-N-[naphthalen-2-yloxy-phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]benzenesulfonamide
SMILESCN1/C(=C/[P@@](=NS(=O)(=O)c2ccc(Cl)cc2)(Oc2ccc3ccccc3c2)c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C34H30ClN2O3PS/c1-34(2)31-15-9-10-16-32(31)37(3)33(34)24-41(29-13-5-4-6-14-29,36-42(38,39)30-21-18-27(35)19-22-30)40-28-20-17-25-11-7-8-12-26(25)23-28/h4-24H,1-3H3/b33-24+/t41-/m1/s1
InChIKeyWVWKFYLZTYVVEY-JKMSFXAUSA-N
XLogP8.97
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.12
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[naphthalen-2-yloxy-phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[naphthalen-2-yloxy-phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]benzenesulfonamide (CID 98889230) is 4-chloro-N-[naphthalen-2-yloxy-phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[naphthalen-2-yloxy-phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[naphthalen-2-yloxy-phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]benzenesulfonamide is CN1/C(=C/[P@@](=NS(=O)(=O)c2ccc(Cl)cc2)(Oc2ccc3ccccc3c2)c2ccccc2)C(C)(C)c2ccccc21.
What is the InChIKey of 4-chloro-N-[naphthalen-2-yloxy-phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]benzenesulfonamide?
The InChIKey is WVWKFYLZTYVVEY-JKMSFXAUSA-N. The full InChI is InChI=1S/C34H30ClN2O3PS/c1-34(2)31-15-9-10-16-32(31)37(3)33(34)24-41(29-13-5-4-6-14-29,36-42(38,39)30-21-18-27(35)19-22-30)40-28-20-17-25-11-7-8-12-26(25)23-28/h4-24H,1-3H3/b33-24+/t41-/m1/s1.
What are the key properties of 4-chloro-N-[naphthalen-2-yloxy-phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]benzenesulfonamide?
4-chloro-N-[naphthalen-2-yloxy-phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]benzenesulfonamide has a molecular weight of 613.12 g/mol, XLogP of 8.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[naphthalen-2-yloxy-phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]benzenesulfonamide is sourced from PubChem (CID 98889230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).