3-N-(1H-indazol-5-yl)-1-N-(4-methylsulfonylphenyl)hexane-1,3-diamine

C20H26N4O2S — CID 143370535

IUPAC3-N-(1H-indazol-5-yl)-1-N-(4-methylsulfonylphenyl)hexane-1,3-diamine
SMILESCCCC(CCNc1ccc(S(C)(=O)=O)cc1)Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C20H26N4O2S/c1-3-4-17(23-18-7-10-20-15(13-18)14-22-24-20)11-12-21-16-5-8-19(9-6-16)27(2,25)26/h5-10,13-14,17,21,23H,3-4,11-12H2,1-2H3,(H,22,24)
InChIKeyXGMRSUUETUPLKL-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.05
Rot. Bonds9

About 3-N-(1H-indazol-5-yl)-1-N-(4-methylsulfonylphenyl)hexane-1,3-diamine

3-N-(1H-indazol-5-yl)-1-N-(4-methylsulfonylphenyl)hexane-1,3-diamine (PubChem CID 143370535) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-N-(1H-indazol-5-yl)-1-N-(4-methylsulfonylphenyl)hexane-1,3-diamine.

Molecular Properties

Compound Name3-N-(1H-indazol-5-yl)-1-N-(4-methylsulfonylphenyl)hexane-1,3-diamine
PubChem CID143370535
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name3-N-(1H-indazol-5-yl)-1-N-(4-methylsulfonylphenyl)hexane-1,3-diamine
SMILESCCCC(CCNc1ccc(S(C)(=O)=O)cc1)Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C20H26N4O2S/c1-3-4-17(23-18-7-10-20-15(13-18)14-22-24-20)11-12-21-16-5-8-19(9-6-16)27(2,25)26/h5-10,13-14,17,21,23H,3-4,11-12H2,1-2H3,(H,22,24)
InChIKeyXGMRSUUETUPLKL-UHFFFAOYSA-N
XLogP4.05
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(1H-indazol-5-yl)hexane-1,2-diamine
CID 67337922
N-[4-[1-(1H-indazol-5-ylamino)ethyl]phenyl]ethanesulfonamide
CID 75516896
N-(1-phenylbutan-2-yl)-1H-indazol-5-amine
CID 79007288
N-[5-(1H-indazol-5-ylamino)pentyl]-2-methylpropane-2-sulfonamide
CID 70939628
4-methylsulfonyl-N-nonylaniline
CID 43129285
1H-indazole-5-sulfonamide
CID 22567171
N-(3-methylsulfanylpropyl)-1H-indazol-5-amine
CID 43690828
N-[1-(4-methyl-1,3-dioxetan-2-yl)pentyl]-1H-indazol-5-amine
CID 70988969
2-(1H-indazol-5-ylamino)butanedioic acid
CID 21102094
2-ethyl-N-(1H-indazol-5-yl)butanamide
CID 17164523
N-[(2R)-4-cyclopropylbutan-2-yl]-1H-indazol-5-amine
CID 99785141
N-[(2S)-4-cyclopropylbutan-2-yl]-1H-indazol-5-amine
CID 99785140

Frequently Asked Questions

What is the IUPAC name of 3-N-(1H-indazol-5-yl)-1-N-(4-methylsulfonylphenyl)hexane-1,3-diamine?
The IUPAC name of 3-N-(1H-indazol-5-yl)-1-N-(4-methylsulfonylphenyl)hexane-1,3-diamine (CID 143370535) is 3-N-(1H-indazol-5-yl)-1-N-(4-methylsulfonylphenyl)hexane-1,3-diamine.
What is the SMILES notation for 3-N-(1H-indazol-5-yl)-1-N-(4-methylsulfonylphenyl)hexane-1,3-diamine?
The canonical SMILES for 3-N-(1H-indazol-5-yl)-1-N-(4-methylsulfonylphenyl)hexane-1,3-diamine is CCCC(CCNc1ccc(S(C)(=O)=O)cc1)Nc1ccc2[nH]ncc2c1.
What is the InChIKey of 3-N-(1H-indazol-5-yl)-1-N-(4-methylsulfonylphenyl)hexane-1,3-diamine?
The InChIKey is XGMRSUUETUPLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-3-4-17(23-18-7-10-20-15(13-18)14-22-24-20)11-12-21-16-5-8-19(9-6-16)27(2,25)26/h5-10,13-14,17,21,23H,3-4,11-12H2,1-2H3,(H,22,24).
What are the key properties of 3-N-(1H-indazol-5-yl)-1-N-(4-methylsulfonylphenyl)hexane-1,3-diamine?
3-N-(1H-indazol-5-yl)-1-N-(4-methylsulfonylphenyl)hexane-1,3-diamine has a molecular weight of 386.52 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1H-indazol-5-yl)-1-N-(4-methylsulfonylphenyl)hexane-1,3-diamine is sourced from PubChem (CID 143370535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).