4-(3-aminopropoxy)-N-(thian-3-yl)benzenesulfonamide

C14H22N2O3S2 — CID 106081382

IUPAC4-(3-aminopropoxy)-N-(thian-3-yl)benzenesulfonamide
SMILESNCCCOc1ccc(S(=O)(=O)NC2CCCSC2)cc1
InChIInChI=1S/C14H22N2O3S2/c15-8-2-9-19-13-4-6-14(7-5-13)21(17,18)16-12-3-1-10-20-11-12/h4-7,12,16H,1-3,8-11,15H2
InChIKeyGKWASGSCBGRYJH-UHFFFAOYSA-N
MW330.48 g/mol
LogP1.59
Rot. Bonds7

About 4-(3-aminopropoxy)-N-(thian-3-yl)benzenesulfonamide

4-(3-aminopropoxy)-N-(thian-3-yl)benzenesulfonamide (PubChem CID 106081382) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 4-(3-aminopropoxy)-N-(thian-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminopropoxy)-N-(thian-3-yl)benzenesulfonamide
PubChem CID106081382
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
IUPAC Name4-(3-aminopropoxy)-N-(thian-3-yl)benzenesulfonamide
SMILESNCCCOc1ccc(S(=O)(=O)NC2CCCSC2)cc1
InChIInChI=1S/C14H22N2O3S2/c15-8-2-9-19-13-4-6-14(7-5-13)21(17,18)16-12-3-1-10-20-11-12/h4-7,12,16H,1-3,8-11,15H2
InChIKeyGKWASGSCBGRYJH-UHFFFAOYSA-N
XLogP1.59
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.59
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

4-(3-aminopropoxy)-N-(oxan-3-yl)benzenesulfonamide
CID 106065190
N-(thian-3-yl)benzenesulfonamide
CID 115675274
N-(thian-3-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422407
4-hydroxy-N-(thiolan-3-yl)benzenesulfonamide
CID 103063928
4-(2-aminoethoxy)-N-(cyclobutylmethyl)benzenesulfonamide
CID 106024417
1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide
CID 119962220
4-acetyl-N-(thiolan-3-yl)benzenesulfonamide
CID 103697977
4-(3-aminoprop-1-ynyl)-N-cyclopentylbenzenesulfonamide
CID 60844096
4-pentoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964352
2-[4-(cyclopentylsulfamoyl)phenoxy]-N-methylacetamide
CID 45375238
4-(2-aminoethyl)-N-cyclohexylbenzenesulfonamide
CID 16643216
5-(aminomethyl)-2-bromo-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081605

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropoxy)-N-(thian-3-yl)benzenesulfonamide?
The IUPAC name of 4-(3-aminopropoxy)-N-(thian-3-yl)benzenesulfonamide (CID 106081382) is 4-(3-aminopropoxy)-N-(thian-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminopropoxy)-N-(thian-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminopropoxy)-N-(thian-3-yl)benzenesulfonamide is NCCCOc1ccc(S(=O)(=O)NC2CCCSC2)cc1.
What is the InChIKey of 4-(3-aminopropoxy)-N-(thian-3-yl)benzenesulfonamide?
The InChIKey is GKWASGSCBGRYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c15-8-2-9-19-13-4-6-14(7-5-13)21(17,18)16-12-3-1-10-20-11-12/h4-7,12,16H,1-3,8-11,15H2.
What are the key properties of 4-(3-aminopropoxy)-N-(thian-3-yl)benzenesulfonamide?
4-(3-aminopropoxy)-N-(thian-3-yl)benzenesulfonamide has a molecular weight of 330.48 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropoxy)-N-(thian-3-yl)benzenesulfonamide is sourced from PubChem (CID 106081382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).