N'-(5-chloronaphthalen-1-yl)sulfanylhexane-1,6-diamine

C16H21ClN2S — CID 143896482

IUPACN'-(5-chloronaphthalen-1-yl)sulfanylhexane-1,6-diamine
SMILESNCCCCCCNSc1cccc2c(Cl)cccc12
InChIInChI=1S/C16H21ClN2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)20-19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2
InChIKeyNLFXMPIGURLRBN-UHFFFAOYSA-N
MW308.88 g/mol
LogP4.61
Rot. Bonds8

About N'-(5-chloronaphthalen-1-yl)sulfanylhexane-1,6-diamine

N'-(5-chloronaphthalen-1-yl)sulfanylhexane-1,6-diamine (PubChem CID 143896482) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is N'-(5-chloronaphthalen-1-yl)sulfanylhexane-1,6-diamine.

Molecular Properties

Compound NameN'-(5-chloronaphthalen-1-yl)sulfanylhexane-1,6-diamine
PubChem CID143896482
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC NameN'-(5-chloronaphthalen-1-yl)sulfanylhexane-1,6-diamine
SMILESNCCCCCCNSc1cccc2c(Cl)cccc12
InChIInChI=1S/C16H21ClN2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)20-19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2
InChIKeyNLFXMPIGURLRBN-UHFFFAOYSA-N
XLogP4.61
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(5-chloronaphthalen-1-yl)sulfonylmethyl]butane-1,4-diamine
CID 23891607
N-(4-aminobutyl)-4-chloronaphthalene-1-sulfonamide
CID 120583360
N-(4-aminobutyl)-4-chloronaphthalene-1-sulfonamide;hydrochloride
CID 120583359
N-(4-aminobutyl)-2,6-dichlorobenzenesulfonamide;hydrochloride
CID 120583800
N'-naphthalen-1-ylsulfanylmethanediamine
CID 142909426
N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine
CID 60895776
N-(4-aminobutyl)-1-(2,6-dichlorophenyl)methanesulfonamide
CID 120583362
N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide chloride
CID 71296961
N'-isoquinolin-5-ylsulfanylethane-1,2-diamine
CID 171637612
N'-(6-chloro-2-pyridinyl)butane-1,4-diamine
CID 117097392
5-chloro-N-(6-pyrrolidin-1-ylhexyl)naphthalene-1-sulfonamide
CID 56955991
N-(3-aminopropyl)-1-(2,6-dichlorophenyl)methanesulfonamide;hydrochloride
CID 86780581

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloronaphthalen-1-yl)sulfanylhexane-1,6-diamine?
The IUPAC name of N'-(5-chloronaphthalen-1-yl)sulfanylhexane-1,6-diamine (CID 143896482) is N'-(5-chloronaphthalen-1-yl)sulfanylhexane-1,6-diamine.
What is the SMILES notation for N'-(5-chloronaphthalen-1-yl)sulfanylhexane-1,6-diamine?
The canonical SMILES for N'-(5-chloronaphthalen-1-yl)sulfanylhexane-1,6-diamine is NCCCCCCNSc1cccc2c(Cl)cccc12.
What is the InChIKey of N'-(5-chloronaphthalen-1-yl)sulfanylhexane-1,6-diamine?
The InChIKey is NLFXMPIGURLRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)20-19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2.
What are the key properties of N'-(5-chloronaphthalen-1-yl)sulfanylhexane-1,6-diamine?
N'-(5-chloronaphthalen-1-yl)sulfanylhexane-1,6-diamine has a molecular weight of 308.88 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloronaphthalen-1-yl)sulfanylhexane-1,6-diamine is sourced from PubChem (CID 143896482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).