4-[4-(3,5-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]sulfanylbenzene-1,2-diamine

C19H26N4O2S2 — CID 169210924

IUPAC4-[4-(3,5-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]sulfanylbenzene-1,2-diamine
SMILESCC1CN(c2ccc(Sc3ccc(N)c(N)c3)cc2)CC(C)N1S(C)(=O)=O
InChIInChI=1S/C19H26N4O2S2/c1-13-11-22(12-14(2)23(13)27(3,24)25)15-4-6-16(7-5-15)26-17-8-9-18(20)19(21)10-17/h4-10,13-14H,11-12,20-21H2,1-3H3
InChIKeyRDKSZTGVSQVUOK-UHFFFAOYSA-N
MW406.58 g/mol
LogP2.86
Rot. Bonds4

About 4-[4-(3,5-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]sulfanylbenzene-1,2-diamine

4-[4-(3,5-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]sulfanylbenzene-1,2-diamine (PubChem CID 169210924) has the molecular formula C19H26N4O2S2 and a molecular weight of 406.58 g/mol. Its IUPAC name is 4-[4-(3,5-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]sulfanylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-[4-(3,5-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]sulfanylbenzene-1,2-diamine
PubChem CID169210924
Molecular FormulaC19H26N4O2S2
Molecular Weight406.58 g/mol
Exact Mass406.15
IUPAC Name4-[4-(3,5-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]sulfanylbenzene-1,2-diamine
SMILESCC1CN(c2ccc(Sc3ccc(N)c(N)c3)cc2)CC(C)N1S(C)(=O)=O
InChIInChI=1S/C19H26N4O2S2/c1-13-11-22(12-14(2)23(13)27(3,24)25)15-4-6-16(7-5-15)26-17-8-9-18(20)19(21)10-17/h4-10,13-14H,11-12,20-21H2,1-3H3
InChIKeyRDKSZTGVSQVUOK-UHFFFAOYSA-N
XLogP2.86
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]sulfanylbenzene-1,2-diamine?
The IUPAC name of 4-[4-(3,5-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]sulfanylbenzene-1,2-diamine (CID 169210924) is 4-[4-(3,5-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]sulfanylbenzene-1,2-diamine.
What is the SMILES notation for 4-[4-(3,5-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]sulfanylbenzene-1,2-diamine?
The canonical SMILES for 4-[4-(3,5-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]sulfanylbenzene-1,2-diamine is CC1CN(c2ccc(Sc3ccc(N)c(N)c3)cc2)CC(C)N1S(C)(=O)=O.
What is the InChIKey of 4-[4-(3,5-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]sulfanylbenzene-1,2-diamine?
The InChIKey is RDKSZTGVSQVUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S2/c1-13-11-22(12-14(2)23(13)27(3,24)25)15-4-6-16(7-5-15)26-17-8-9-18(20)19(21)10-17/h4-10,13-14H,11-12,20-21H2,1-3H3.
What are the key properties of 4-[4-(3,5-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]sulfanylbenzene-1,2-diamine?
4-[4-(3,5-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]sulfanylbenzene-1,2-diamine has a molecular weight of 406.58 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]sulfanylbenzene-1,2-diamine is sourced from PubChem (CID 169210924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).