N'-[(5-chloronaphthalen-1-yl)sulfonylmethyl]butane-1,4-diamine

C15H19ClN2O2S — CID 23891607

IUPACN'-[(5-chloronaphthalen-1-yl)sulfonylmethyl]butane-1,4-diamine
SMILESNCCCCNCS(=O)(=O)c1cccc2c(Cl)cccc12
InChIInChI=1S/C15H19ClN2O2S/c16-14-7-3-6-13-12(14)5-4-8-15(13)21(19,20)11-18-10-2-1-9-17/h3-8,18H,1-2,9-11,17H2
InChIKeyKENRILRGVWJZRL-UHFFFAOYSA-N
MW326.85 g/mol
LogP2.55
Rot. Bonds7

About N'-[(5-chloronaphthalen-1-yl)sulfonylmethyl]butane-1,4-diamine

N'-[(5-chloronaphthalen-1-yl)sulfonylmethyl]butane-1,4-diamine (PubChem CID 23891607) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is N'-[(5-chloronaphthalen-1-yl)sulfonylmethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(5-chloronaphthalen-1-yl)sulfonylmethyl]butane-1,4-diamine
PubChem CID23891607
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC NameN'-[(5-chloronaphthalen-1-yl)sulfonylmethyl]butane-1,4-diamine
SMILESNCCCCNCS(=O)(=O)c1cccc2c(Cl)cccc12
InChIInChI=1S/C15H19ClN2O2S/c16-14-7-3-6-13-12(14)5-4-8-15(13)21(19,20)11-18-10-2-1-9-17/h3-8,18H,1-2,9-11,17H2
InChIKeyKENRILRGVWJZRL-UHFFFAOYSA-N
XLogP2.55
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminobutyl)-4-chloronaphthalene-1-sulfonamide
CID 120583360
N-(4-aminobutyl)-4-chloronaphthalene-1-sulfonamide;hydrochloride
CID 120583359
N'-(5-chloronaphthalen-1-yl)sulfanylhexane-1,6-diamine
CID 143896482
2-(5-chloronaphthalen-1-yl)sulfonyl-N-methylethanamine
CID 58817611
N-(4-aminobutyl)-2,6-dichlorobenzenesulfonamide;hydrochloride
CID 120583800
N-(4-aminobutyl)-1-(2,6-dichlorophenyl)methanesulfonamide
CID 120583362
N-[3-(8-aminooctylamino)propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 58260368
1-chloro-5-(7-phenylheptylsulfonyl)naphthalene
CID 58460111
N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide chloride
CID 71296961
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
5-chloro-N-(6-pyrrolidin-1-ylhexyl)naphthalene-1-sulfonamide
CID 56955991
N-(6-aminohexyl)naphthalene-1-sulfonamide;hydron;chloride
CID 50987005

Frequently Asked Questions

What is the IUPAC name of N'-[(5-chloronaphthalen-1-yl)sulfonylmethyl]butane-1,4-diamine?
The IUPAC name of N'-[(5-chloronaphthalen-1-yl)sulfonylmethyl]butane-1,4-diamine (CID 23891607) is N'-[(5-chloronaphthalen-1-yl)sulfonylmethyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(5-chloronaphthalen-1-yl)sulfonylmethyl]butane-1,4-diamine?
The canonical SMILES for N'-[(5-chloronaphthalen-1-yl)sulfonylmethyl]butane-1,4-diamine is NCCCCNCS(=O)(=O)c1cccc2c(Cl)cccc12.
What is the InChIKey of N'-[(5-chloronaphthalen-1-yl)sulfonylmethyl]butane-1,4-diamine?
The InChIKey is KENRILRGVWJZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c16-14-7-3-6-13-12(14)5-4-8-15(13)21(19,20)11-18-10-2-1-9-17/h3-8,18H,1-2,9-11,17H2.
What are the key properties of N'-[(5-chloronaphthalen-1-yl)sulfonylmethyl]butane-1,4-diamine?
N'-[(5-chloronaphthalen-1-yl)sulfonylmethyl]butane-1,4-diamine has a molecular weight of 326.85 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chloronaphthalen-1-yl)sulfonylmethyl]butane-1,4-diamine is sourced from PubChem (CID 23891607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).