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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Related Compounds

CID 11529282
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CID 5113605
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CID 9948345
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CID 735904
CID 735904
CID 286034
CID 286034
CID 43449113
CID 43449113
CID 121334908
CID 121334908
CID 139396850
CID 139396850
CID 145954505
CID 145954505
CID 145959363
CID 145959363
CID 2814220
CID 2814220
CID 3767016
CID 3767016

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).