N-(4-aminobutyl)-5-chloro-2-(1-methoxypropan-2-yloxy)benzenesulfonamide

C14H23ClN2O4S — CID 120713446

IUPACN-(4-aminobutyl)-5-chloro-2-(1-methoxypropan-2-yloxy)benzenesulfonamide
SMILESCOCC(C)Oc1ccc(Cl)cc1S(=O)(=O)NCCCCN
InChIInChI=1S/C14H23ClN2O4S/c1-11(10-20-2)21-13-6-5-12(15)9-14(13)22(18,19)17-8-4-3-7-16/h5-6,9,11,17H,3-4,7-8,10,16H2,1-2H3
InChIKeyHDXXCFXWRJXTCD-UHFFFAOYSA-N
MW350.87 g/mol
LogP1.77
Rot. Bonds10

About N-(4-aminobutyl)-5-chloro-2-(1-methoxypropan-2-yloxy)benzenesulfonamide

N-(4-aminobutyl)-5-chloro-2-(1-methoxypropan-2-yloxy)benzenesulfonamide (PubChem CID 120713446) has the molecular formula C14H23ClN2O4S and a molecular weight of 350.87 g/mol. Its IUPAC name is N-(4-aminobutyl)-5-chloro-2-(1-methoxypropan-2-yloxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-5-chloro-2-(1-methoxypropan-2-yloxy)benzenesulfonamide
PubChem CID120713446
Molecular FormulaC14H23ClN2O4S
Molecular Weight350.87 g/mol
Exact Mass350.11
IUPAC NameN-(4-aminobutyl)-5-chloro-2-(1-methoxypropan-2-yloxy)benzenesulfonamide
SMILESCOCC(C)Oc1ccc(Cl)cc1S(=O)(=O)NCCCCN
InChIInChI=1S/C14H23ClN2O4S/c1-11(10-20-2)21-13-6-5-12(15)9-14(13)22(18,19)17-8-4-3-7-16/h5-6,9,11,17H,3-4,7-8,10,16H2,1-2H3
InChIKeyHDXXCFXWRJXTCD-UHFFFAOYSA-N
XLogP1.77
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[2-(ethylamino)ethyl]-2-(1-methoxypropan-2-yloxy)benzenesulfonamide
CID 120708878
5-chloro-N-[(2R)-2-(ethylamino)propyl]-2-(1-methoxypropan-2-yloxy)benzenesulfonamide;hydrochloride
CID 120713968
N-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-2-methoxypropanamide
CID 155949392
N-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-2-methylbutanamide
CID 155949381
N-[2-(aminomethyl)cyclopentyl]-5-chloro-2-(1-methoxypropan-2-yloxy)benzenesulfonamide
CID 120711097
5-chloro-2-fluoro-N-(3-methoxypropyl)benzenesulfonamide
CID 110759335
5-chloro-2-methoxy-N-propylbenzenesulfonamide
CID 2234484
5-chloro-N-[4-(diethylamino)butyl]-2-methoxybenzenesulfonamide
CID 110446678
3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711824
N-(3-aminopropyl)-2,5-dichlorobenzenesulfonamide;hydrochloride
CID 119962044
2,5-dichloro-N-(3-chloro-4-methoxybutyl)benzenesulfonamide
CID 114163434
5-chloro-2-methoxy-N-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 113065075

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-5-chloro-2-(1-methoxypropan-2-yloxy)benzenesulfonamide?
The IUPAC name of N-(4-aminobutyl)-5-chloro-2-(1-methoxypropan-2-yloxy)benzenesulfonamide (CID 120713446) is N-(4-aminobutyl)-5-chloro-2-(1-methoxypropan-2-yloxy)benzenesulfonamide.
What is the SMILES notation for N-(4-aminobutyl)-5-chloro-2-(1-methoxypropan-2-yloxy)benzenesulfonamide?
The canonical SMILES for N-(4-aminobutyl)-5-chloro-2-(1-methoxypropan-2-yloxy)benzenesulfonamide is COCC(C)Oc1ccc(Cl)cc1S(=O)(=O)NCCCCN.
What is the InChIKey of N-(4-aminobutyl)-5-chloro-2-(1-methoxypropan-2-yloxy)benzenesulfonamide?
The InChIKey is HDXXCFXWRJXTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O4S/c1-11(10-20-2)21-13-6-5-12(15)9-14(13)22(18,19)17-8-4-3-7-16/h5-6,9,11,17H,3-4,7-8,10,16H2,1-2H3.
What are the key properties of N-(4-aminobutyl)-5-chloro-2-(1-methoxypropan-2-yloxy)benzenesulfonamide?
N-(4-aminobutyl)-5-chloro-2-(1-methoxypropan-2-yloxy)benzenesulfonamide has a molecular weight of 350.87 g/mol, XLogP of 1.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-5-chloro-2-(1-methoxypropan-2-yloxy)benzenesulfonamide is sourced from PubChem (CID 120713446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).