N'-[4-(benzenesulfonyl)-2-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-(4-chlorophenyl)-N,N-dimethylethane-1,2-diamine

C25H23Cl2N3O3S — CID 171336747

IUPACN'-[4-(benzenesulfonyl)-2-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-(4-chlorophenyl)-N,N-dimethylethane-1,2-diamine
SMILESCN(C)C(CNc1oc(-c2ccc(Cl)cc2)nc1S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H23Cl2N3O3S/c1-30(2)22(17-8-12-19(26)13-9-17)16-28-24-25(34(31,32)21-6-4-3-5-7-21)29-23(33-24)18-10-14-20(27)15-11-18/h3-15,22,28H,16H2,1-2H3
InChIKeyPTTCHULJLCEMLJ-UHFFFAOYSA-N
MW516.45 g/mol
LogP6.20
Rot. Bonds8

About N'-[4-(benzenesulfonyl)-2-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-(4-chlorophenyl)-N,N-dimethylethane-1,2-diamine

N'-[4-(benzenesulfonyl)-2-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-(4-chlorophenyl)-N,N-dimethylethane-1,2-diamine (PubChem CID 171336747) has the molecular formula C25H23Cl2N3O3S and a molecular weight of 516.45 g/mol. Its IUPAC name is N'-[4-(benzenesulfonyl)-2-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-(4-chlorophenyl)-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(benzenesulfonyl)-2-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-(4-chlorophenyl)-N,N-dimethylethane-1,2-diamine
PubChem CID171336747
Molecular FormulaC25H23Cl2N3O3S
Molecular Weight516.45 g/mol
Exact Mass515.08
IUPAC NameN'-[4-(benzenesulfonyl)-2-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-(4-chlorophenyl)-N,N-dimethylethane-1,2-diamine
SMILESCN(C)C(CNc1oc(-c2ccc(Cl)cc2)nc1S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H23Cl2N3O3S/c1-30(2)22(17-8-12-19(26)13-9-17)16-28-24-25(34(31,32)21-6-4-3-5-7-21)29-23(33-24)18-10-14-20(27)15-11-18/h3-15,22,28H,16H2,1-2H3
InChIKeyPTTCHULJLCEMLJ-UHFFFAOYSA-N
XLogP6.20
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.45
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(benzenesulfonyl)-2-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-(4-chlorophenyl)-N,N-dimethylethane-1,2-diamine?
The IUPAC name of N'-[4-(benzenesulfonyl)-2-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-(4-chlorophenyl)-N,N-dimethylethane-1,2-diamine (CID 171336747) is N'-[4-(benzenesulfonyl)-2-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-(4-chlorophenyl)-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[4-(benzenesulfonyl)-2-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-(4-chlorophenyl)-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[4-(benzenesulfonyl)-2-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-(4-chlorophenyl)-N,N-dimethylethane-1,2-diamine is CN(C)C(CNc1oc(-c2ccc(Cl)cc2)nc1S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of N'-[4-(benzenesulfonyl)-2-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-(4-chlorophenyl)-N,N-dimethylethane-1,2-diamine?
The InChIKey is PTTCHULJLCEMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O3S/c1-30(2)22(17-8-12-19(26)13-9-17)16-28-24-25(34(31,32)21-6-4-3-5-7-21)29-23(33-24)18-10-14-20(27)15-11-18/h3-15,22,28H,16H2,1-2H3.
What are the key properties of N'-[4-(benzenesulfonyl)-2-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-(4-chlorophenyl)-N,N-dimethylethane-1,2-diamine?
N'-[4-(benzenesulfonyl)-2-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-(4-chlorophenyl)-N,N-dimethylethane-1,2-diamine has a molecular weight of 516.45 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(benzenesulfonyl)-2-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-(4-chlorophenyl)-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 171336747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).