5-(1,4-diazepan-1-ylsulfonyl)-1H-indole

C13H17N3O2S — CID 53213438

IUPAC5-(1,4-diazepan-1-ylsulfonyl)-1H-indole
SMILESO=S(=O)(c1ccc2[nH]ccc2c1)N1CCCNCC1
InChIInChI=1S/C13H17N3O2S/c17-19(18,16-8-1-5-14-7-9-16)12-2-3-13-11(10-12)4-6-15-13/h2-4,6,10,14-15H,1,5,7-9H2
InChIKeyNSRSYUISDVPMNL-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.15
Rot. Bonds2

About 5-(1,4-diazepan-1-ylsulfonyl)-1H-indole

5-(1,4-diazepan-1-ylsulfonyl)-1H-indole (PubChem CID 53213438) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylsulfonyl)-1H-indole.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylsulfonyl)-1H-indole
PubChem CID53213438
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name5-(1,4-diazepan-1-ylsulfonyl)-1H-indole
SMILESO=S(=O)(c1ccc2[nH]ccc2c1)N1CCCNCC1
InChIInChI=1S/C13H17N3O2S/c17-19(18,16-8-1-5-14-7-9-16)12-2-3-13-11(10-12)4-6-15-13/h2-4,6,10,14-15H,1,5,7-9H2
InChIKeyNSRSYUISDVPMNL-UHFFFAOYSA-N
XLogP1.15
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile
CID 115752147
1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963513
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
CID 43362279
1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963568
5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride
CID 119963361
1-(4-phenylphenyl)sulfonyl-1,4-diazepane
CID 119963549
5-(1,4-diazepan-1-yl)-1H-indole
CID 83972060
1-(3-phenylphenyl)sulfonyl-1,4-diazepane
CID 120999353
1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane
CID 120999337
3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
CID 61405195
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
CID 119963333

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-1H-indole?
The IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-1H-indole (CID 53213438) is 5-(1,4-diazepan-1-ylsulfonyl)-1H-indole.
What is the SMILES notation for 5-(1,4-diazepan-1-ylsulfonyl)-1H-indole?
The canonical SMILES for 5-(1,4-diazepan-1-ylsulfonyl)-1H-indole is O=S(=O)(c1ccc2[nH]ccc2c1)N1CCCNCC1.
What is the InChIKey of 5-(1,4-diazepan-1-ylsulfonyl)-1H-indole?
The InChIKey is NSRSYUISDVPMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c17-19(18,16-8-1-5-14-7-9-16)12-2-3-13-11(10-12)4-6-15-13/h2-4,6,10,14-15H,1,5,7-9H2.
What are the key properties of 5-(1,4-diazepan-1-ylsulfonyl)-1H-indole?
5-(1,4-diazepan-1-ylsulfonyl)-1H-indole has a molecular weight of 279.36 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylsulfonyl)-1H-indole is sourced from PubChem (CID 53213438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).