N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-(4-methylphenyl)sulfonylethenyl]formamide

C22H17Cl2NO3S3 — CID 39336770

IUPACN-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-(4-methylphenyl)sulfonylethenyl]formamide
SMILESCc1ccc(S(=O)(=O)C(NC=O)=C(Sc2ccc(Cl)cc2)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17Cl2NO3S3/c1-15-2-12-20(13-3-15)31(27,28)21(25-14-26)22(29-18-8-4-16(23)5-9-18)30-19-10-6-17(24)7-11-19/h2-14H,1H3,(H,25,26)
InChIKeyADPYSQIWNGTXEY-UHFFFAOYSA-N
MW510.49 g/mol
LogP6.53
Rot. Bonds8

About N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-(4-methylphenyl)sulfonylethenyl]formamide

N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-(4-methylphenyl)sulfonylethenyl]formamide (PubChem CID 39336770) has the molecular formula C22H17Cl2NO3S3 and a molecular weight of 510.49 g/mol. Its IUPAC name is N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-(4-methylphenyl)sulfonylethenyl]formamide.

Molecular Properties

Compound NameN-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-(4-methylphenyl)sulfonylethenyl]formamide
PubChem CID39336770
Molecular FormulaC22H17Cl2NO3S3
Molecular Weight510.49 g/mol
Exact Mass508.97
IUPAC NameN-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-(4-methylphenyl)sulfonylethenyl]formamide
SMILESCc1ccc(S(=O)(=O)C(NC=O)=C(Sc2ccc(Cl)cc2)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17Cl2NO3S3/c1-15-2-12-20(13-3-15)31(27,28)21(25-14-26)22(29-18-8-4-16(23)5-9-18)30-19-10-6-17(24)7-11-19/h2-14H,1H3,(H,25,26)
InChIKeyADPYSQIWNGTXEY-UHFFFAOYSA-N
XLogP6.53
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.49
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-(4-methylphenyl)sulfonylethenyl]formamide?
The IUPAC name of N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-(4-methylphenyl)sulfonylethenyl]formamide (CID 39336770) is N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-(4-methylphenyl)sulfonylethenyl]formamide.
What is the SMILES notation for N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-(4-methylphenyl)sulfonylethenyl]formamide?
The canonical SMILES for N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-(4-methylphenyl)sulfonylethenyl]formamide is Cc1ccc(S(=O)(=O)C(NC=O)=C(Sc2ccc(Cl)cc2)Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-(4-methylphenyl)sulfonylethenyl]formamide?
The InChIKey is ADPYSQIWNGTXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO3S3/c1-15-2-12-20(13-3-15)31(27,28)21(25-14-26)22(29-18-8-4-16(23)5-9-18)30-19-10-6-17(24)7-11-19/h2-14H,1H3,(H,25,26).
What are the key properties of N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-(4-methylphenyl)sulfonylethenyl]formamide?
N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-(4-methylphenyl)sulfonylethenyl]formamide has a molecular weight of 510.49 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-(4-methylphenyl)sulfonylethenyl]formamide is sourced from PubChem (CID 39336770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).