(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine

C20H26N4O2S — CID 166025550

IUPAC(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine
SMILESCc1ccc(S(=O)(=O)n2ncc3c(C)c(C[C@@H](CN)N(C)C)ccc32)cc1
InChIInChI=1S/C20H26N4O2S/c1-14-5-8-18(9-6-14)27(25,26)24-20-10-7-16(11-17(12-21)23(3)4)15(2)19(20)13-22-24/h5-10,13,17H,11-12,21H2,1-4H3/t17-/m0/s1
InChIKeyJZKIXYUAQQRYGZ-KRWDZBQOSA-N
MW386.52 g/mol
LogP2.32
Rot. Bonds6

About (2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine

(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine (PubChem CID 166025550) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is (2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine
PubChem CID166025550
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine
SMILESCc1ccc(S(=O)(=O)n2ncc3c(C)c(C[C@@H](CN)N(C)C)ccc32)cc1
InChIInChI=1S/C20H26N4O2S/c1-14-5-8-18(9-6-14)27(25,26)24-20-10-7-16(11-17(12-21)23(3)4)15(2)19(20)13-22-24/h5-10,13,17H,11-12,21H2,1-4H3/t17-/m0/s1
InChIKeyJZKIXYUAQQRYGZ-KRWDZBQOSA-N
XLogP2.32
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine?
The IUPAC name of (2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine (CID 166025550) is (2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine.
What is the SMILES notation for (2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine?
The canonical SMILES for (2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine is Cc1ccc(S(=O)(=O)n2ncc3c(C)c(C[C@@H](CN)N(C)C)ccc32)cc1.
What is the InChIKey of (2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine?
The InChIKey is JZKIXYUAQQRYGZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-14-5-8-18(9-6-14)27(25,26)24-20-10-7-16(11-17(12-21)23(3)4)15(2)19(20)13-22-24/h5-10,13,17H,11-12,21H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine?
(2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine has a molecular weight of 386.52 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N,2-N-dimethyl-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]propane-1,2-diamine is sourced from PubChem (CID 166025550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).