N-[4-chloro-2-(3-chloropropoxy)phenyl]-N-(pyridin-4-ylmethyl)hexane-1-sulfonamide

C21H28Cl2N2O3S — CID 19844868

IUPACN-[4-chloro-2-(3-chloropropoxy)phenyl]-N-(pyridin-4-ylmethyl)hexane-1-sulfonamide
SMILESCCCCCCS(=O)(=O)N(Cc1ccncc1)c1ccc(Cl)cc1OCCCCl
InChIInChI=1S/C21H28Cl2N2O3S/c1-2-3-4-5-15-29(26,27)25(17-18-9-12-24-13-10-18)20-8-7-19(23)16-21(20)28-14-6-11-22/h7-10,12-13,16H,2-6,11,14-15,17H2,1H3
InChIKeyCEUASGOVHFWFRZ-UHFFFAOYSA-N
MW459.44 g/mol
LogP5.66
Rot. Bonds13

About N-[4-chloro-2-(3-chloropropoxy)phenyl]-N-(pyridin-4-ylmethyl)hexane-1-sulfonamide

N-[4-chloro-2-(3-chloropropoxy)phenyl]-N-(pyridin-4-ylmethyl)hexane-1-sulfonamide (PubChem CID 19844868) has the molecular formula C21H28Cl2N2O3S and a molecular weight of 459.44 g/mol. Its IUPAC name is N-[4-chloro-2-(3-chloropropoxy)phenyl]-N-(pyridin-4-ylmethyl)hexane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(3-chloropropoxy)phenyl]-N-(pyridin-4-ylmethyl)hexane-1-sulfonamide
PubChem CID19844868
Molecular FormulaC21H28Cl2N2O3S
Molecular Weight459.44 g/mol
Exact Mass458.12
IUPAC NameN-[4-chloro-2-(3-chloropropoxy)phenyl]-N-(pyridin-4-ylmethyl)hexane-1-sulfonamide
SMILESCCCCCCS(=O)(=O)N(Cc1ccncc1)c1ccc(Cl)cc1OCCCCl
InChIInChI=1S/C21H28Cl2N2O3S/c1-2-3-4-5-15-29(26,27)25(17-18-9-12-24-13-10-18)20-8-7-19(23)16-21(20)28-14-6-11-22/h7-10,12-13,16H,2-6,11,14-15,17H2,1H3
InChIKeyCEUASGOVHFWFRZ-UHFFFAOYSA-N
XLogP5.66
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.44
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide
CID 43653893
1-chlorotetradecane;4-ethylpyridine
CID 70356859
5-chloro-2-nonoxybenzenesulfonyl chloride
CID 63495663
4-chloro-2-hexadecoxyphenol
CID 19014164
N-(4-chloro-2-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 14720349
10-(2,5-dichlorophenoxy)decane-1-sulfonyl chloride
CID 160754302
2,4-dichloro-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 23988205
(5-chloro-2-methoxyphenyl)-(pyridin-4-ylmethyl)carbamic acid
CID 66997017
4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide
CID 116815368
5-chloro-2-decoxyaniline
CID 55187694
2-butoxy-5-chlorobenzenesulfonamide
CID 62103523
3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82328776

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(3-chloropropoxy)phenyl]-N-(pyridin-4-ylmethyl)hexane-1-sulfonamide?
The IUPAC name of N-[4-chloro-2-(3-chloropropoxy)phenyl]-N-(pyridin-4-ylmethyl)hexane-1-sulfonamide (CID 19844868) is N-[4-chloro-2-(3-chloropropoxy)phenyl]-N-(pyridin-4-ylmethyl)hexane-1-sulfonamide.
What is the SMILES notation for N-[4-chloro-2-(3-chloropropoxy)phenyl]-N-(pyridin-4-ylmethyl)hexane-1-sulfonamide?
The canonical SMILES for N-[4-chloro-2-(3-chloropropoxy)phenyl]-N-(pyridin-4-ylmethyl)hexane-1-sulfonamide is CCCCCCS(=O)(=O)N(Cc1ccncc1)c1ccc(Cl)cc1OCCCCl.
What is the InChIKey of N-[4-chloro-2-(3-chloropropoxy)phenyl]-N-(pyridin-4-ylmethyl)hexane-1-sulfonamide?
The InChIKey is CEUASGOVHFWFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2O3S/c1-2-3-4-5-15-29(26,27)25(17-18-9-12-24-13-10-18)20-8-7-19(23)16-21(20)28-14-6-11-22/h7-10,12-13,16H,2-6,11,14-15,17H2,1H3.
What are the key properties of N-[4-chloro-2-(3-chloropropoxy)phenyl]-N-(pyridin-4-ylmethyl)hexane-1-sulfonamide?
N-[4-chloro-2-(3-chloropropoxy)phenyl]-N-(pyridin-4-ylmethyl)hexane-1-sulfonamide has a molecular weight of 459.44 g/mol, XLogP of 5.66, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(3-chloropropoxy)phenyl]-N-(pyridin-4-ylmethyl)hexane-1-sulfonamide is sourced from PubChem (CID 19844868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).