N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide

C15H22N2O3S — CID 60823071

IUPACN-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C15H22N2O3S/c1-17(2)11-6-10-16-21(19,20)15-9-5-8-14(13-15)7-3-4-12-18/h5,8-9,13,16,18H,4,6,10-12H2,1-2H3
InChIKeyDIGLXTRPWWKGRB-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.65
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide

N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide (PubChem CID 60823071) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
PubChem CID60823071
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameN-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C15H22N2O3S/c1-17(2)11-6-10-16-21(19,20)15-9-5-8-14(13-15)7-3-4-12-18/h5,8-9,13,16,18H,4,6,10-12H2,1-2H3
InChIKeyDIGLXTRPWWKGRB-UHFFFAOYSA-N
XLogP0.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60822722
3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 60843908
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 63700705
N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 60981199
3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115521833
N-ethyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide
CID 60844426
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986921
2-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N-methylpropanamide
CID 61466477
3-cyano-N-(4-hydroxybutyl)benzenesulfonamide
CID 106842266
3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79377246
3-(4-hydroxybut-1-ynyl)-N-piperidin-1-ylbenzenesulfonamide
CID 83015509

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide (CID 60823071) is N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide is CN(C)CCCNS(=O)(=O)c1cccc(C#CCCO)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide?
The InChIKey is DIGLXTRPWWKGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-17(2)11-6-10-16-21(19,20)15-9-5-8-14(13-15)7-3-4-12-18/h5,8-9,13,16,18H,4,6,10-12H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide?
N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide has a molecular weight of 310.42 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide is sourced from PubChem (CID 60823071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).