1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane

C15H17IN2O2S — CID 4216

IUPAC1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1
InChIInChI=1S/C15H17IN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
InChIKeyGEHJIACZUFWBTK-UHFFFAOYSA-N
MW416.28 g/mol
LogP2.43
Rot. Bonds2

About 1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane

1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane (PubChem CID 4216) has the molecular formula C15H17IN2O2S and a molecular weight of 416.28 g/mol. Its IUPAC name is 1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane
PubChem CID4216
Molecular FormulaC15H17IN2O2S
Molecular Weight416.28 g/mol
Exact Mass416.01
IUPAC Name1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1
InChIInChI=1S/C15H17IN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
InChIKeyGEHJIACZUFWBTK-UHFFFAOYSA-N
XLogP2.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H-1,4-Diazepine, 1-((5-chloro-1-naphthalenyl)sulfonyl)hexahydro-, monohydrochloride
CID 108047
1-(Naphthalene-2-sulfonyl)-piperazine
CID 703957
ML-9 free base
CID 4217
1-(5-iodonaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepine hydrochloride
CID 9803932
N-[3-(dimethylamino)propyl]naphthalene-2-sulfonamide
CID 2200900
(R)-N-methyl-N-(pyrrolidin-3-yl)naphthalene-2-sulfonamide
CID 44592152
1-Methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane
CID 2429371
N-(8-aminooctyl)-5-iodonaphthalene-1-sulfonamide
CID 4307
(S)-N-methyl-N-(pyrrolidin-3-yl)naphthalene-2-sulfonamide
CID 44592154
N-(4-aminobutyl)naphthalene-1-sulfonamide
CID 5679
N-[3-[4-(3-aminopropylamino)butylamino]propyl]naphthalene-1-sulfonamide
CID 12017350
N-[2-(diethylamino)ethyl]naphthalene-2-sulfonamide
CID 8716562

Frequently Asked Questions

What is the IUPAC name of 1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane (CID 4216) is 1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane is O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1.
What is the InChIKey of 1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane?
The InChIKey is GEHJIACZUFWBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2.
What are the key properties of 1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane?
1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane has a molecular weight of 416.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 4216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).