N-(4-aminobutyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide

C13H23N3O5S2 — CID 120583580

IUPACN-(4-aminobutyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(S(=O)(=O)NCCCCN)c(OC)c1
InChIInChI=1S/C13H23N3O5S2/c1-3-22(17,18)16-11-6-7-13(12(10-11)21-2)23(19,20)15-9-5-4-8-14/h6-7,10,15-16H,3-5,8-9,14H2,1-2H3
InChIKeyZJFVYTPDOWHLLL-UHFFFAOYSA-N
MW365.48 g/mol
LogP0.47
Rot. Bonds10

About N-(4-aminobutyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide

N-(4-aminobutyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide (PubChem CID 120583580) has the molecular formula C13H23N3O5S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-(4-aminobutyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide
PubChem CID120583580
Molecular FormulaC13H23N3O5S2
Molecular Weight365.48 g/mol
Exact Mass365.11
IUPAC NameN-(4-aminobutyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(S(=O)(=O)NCCCCN)c(OC)c1
InChIInChI=1S/C13H23N3O5S2/c1-3-22(17,18)16-11-6-7-13(12(10-11)21-2)23(19,20)15-9-5-4-8-14/h6-7,10,15-16H,3-5,8-9,14H2,1-2H3
InChIKeyZJFVYTPDOWHLLL-UHFFFAOYSA-N
XLogP0.47
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyclopentylethyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide
CID 75392991
4-(ethylsulfonylamino)-2-methoxy-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120825303
N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide
CID 120713433
N-(3-aminopropyl)-2-methoxybenzenesulfonamide
CID 43605820
N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 120583356
4-amino-N-(4-hydroxybutyl)-2-methoxybenzenesulfonamide
CID 106840223
N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 28754094
2-[[4-(ethylsulfonylamino)-2-methoxyphenyl]sulfonylamino]-3-phenylpropanamide
CID 71906880
N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide
CID 120706820
4-amino-N-(3,4,5-trimethoxyphenyl)butane-1-sulfonamide
CID 61456060
4-chloro-N-(3-hydroxypropyl)-2-methoxybenzenesulfonamide
CID 43501480
4-amino-N-[3-(diethylamino)propyl]-2-methoxybenzenesulfonamide
CID 3046698

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide?
The IUPAC name of N-(4-aminobutyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide (CID 120583580) is N-(4-aminobutyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-(4-aminobutyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide?
The canonical SMILES for N-(4-aminobutyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide is CCS(=O)(=O)Nc1ccc(S(=O)(=O)NCCCCN)c(OC)c1.
What is the InChIKey of N-(4-aminobutyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide?
The InChIKey is ZJFVYTPDOWHLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5S2/c1-3-22(17,18)16-11-6-7-13(12(10-11)21-2)23(19,20)15-9-5-4-8-14/h6-7,10,15-16H,3-5,8-9,14H2,1-2H3.
What are the key properties of N-(4-aminobutyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide?
N-(4-aminobutyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide has a molecular weight of 365.48 g/mol, XLogP of 0.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 120583580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).