3-chloro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]propane-1-sulfonamide;dihydrochloride

C19H33Cl3N2O3S — CID 19377066

IUPAC3-chloro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]propane-1-sulfonamide;dihydrochloride
SMILESCCC(CCNS(=O)(=O)CCCCl)NC1CCc2cccc(OC)c2C1.Cl.Cl
InChIInChI=1S/C19H31ClN2O3S.2ClH/c1-3-16(10-12-21-26(23,24)13-5-11-20)22-17-9-8-15-6-4-7-19(25-2)18(15)14-17;;/h4,6-7,16-17,21-22H,3,5,8-14H2,1-2H3;2*1H
InChIKeyZHELMDYQNJARIM-UHFFFAOYSA-N
MW475.91 g/mol
LogP3.70
Rot. Bonds11

About 3-chloro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]propane-1-sulfonamide;dihydrochloride

3-chloro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]propane-1-sulfonamide;dihydrochloride (PubChem CID 19377066) has the molecular formula C19H33Cl3N2O3S and a molecular weight of 475.91 g/mol. Its IUPAC name is 3-chloro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]propane-1-sulfonamide;dihydrochloride.

Molecular Properties

Compound Name3-chloro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]propane-1-sulfonamide;dihydrochloride
PubChem CID19377066
Molecular FormulaC19H33Cl3N2O3S
Molecular Weight475.91 g/mol
Exact Mass474.13
IUPAC Name3-chloro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]propane-1-sulfonamide;dihydrochloride
SMILESCCC(CCNS(=O)(=O)CCCCl)NC1CCc2cccc(OC)c2C1.Cl.Cl
InChIInChI=1S/C19H31ClN2O3S.2ClH/c1-3-16(10-12-21-26(23,24)13-5-11-20)22-17-9-8-15-6-4-7-19(25-2)18(15)14-17;;/h4,6-7,16-17,21-22H,3,5,8-14H2,1-2H3;2*1H
InChIKeyZHELMDYQNJARIM-UHFFFAOYSA-N
XLogP3.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]methanesulfonamide;hydrochloride
CID 19377083
N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]methanesulfonamide
CID 19377065
N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]-1-phenylmethanesulfonamide
CID 67870487
8-methoxy-N-(1-methoxypentan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 19377028
3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl propaneperoxoate
CID 19377067
N,N-diethyl-3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide
CID 19377092
N-[4-[(8-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexyl]adamantane-1-carboxamide
CID 54427872
N-(cyclopropylmethyl)-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 18331788
N-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide
CID 18976441
(2R)-N-benzyl-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 22866782
(2S)-2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexanoic acid
CID 122044708
(2S)-8-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 67639312

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]propane-1-sulfonamide;dihydrochloride?
The IUPAC name of 3-chloro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]propane-1-sulfonamide;dihydrochloride (CID 19377066) is 3-chloro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]propane-1-sulfonamide;dihydrochloride.
What is the SMILES notation for 3-chloro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]propane-1-sulfonamide;dihydrochloride?
The canonical SMILES for 3-chloro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]propane-1-sulfonamide;dihydrochloride is CCC(CCNS(=O)(=O)CCCCl)NC1CCc2cccc(OC)c2C1.Cl.Cl.
What is the InChIKey of 3-chloro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]propane-1-sulfonamide;dihydrochloride?
The InChIKey is ZHELMDYQNJARIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN2O3S.2ClH/c1-3-16(10-12-21-26(23,24)13-5-11-20)22-17-9-8-15-6-4-7-19(25-2)18(15)14-17;;/h4,6-7,16-17,21-22H,3,5,8-14H2,1-2H3;2*1H.
What are the key properties of 3-chloro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]propane-1-sulfonamide;dihydrochloride?
3-chloro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]propane-1-sulfonamide;dihydrochloride has a molecular weight of 475.91 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentyl]propane-1-sulfonamide;dihydrochloride is sourced from PubChem (CID 19377066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).