4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide

C15H25NO4S — CID 50876538

IUPAC4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NCCO)cc1C(C)C
InChIInChI=1S/C15H25NO4S/c1-4-5-10-20-15-7-6-13(11-14(15)12(2)3)21(18,19)16-8-9-17/h6-7,11-12,16-17H,4-5,8-10H2,1-3H3
InChIKeyNBGYAPDLYXFCHR-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.26
Rot. Bonds9

About 4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide

4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide (PubChem CID 50876538) has the molecular formula C15H25NO4S and a molecular weight of 315.44 g/mol. Its IUPAC name is 4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide
PubChem CID50876538
Molecular FormulaC15H25NO4S
Molecular Weight315.44 g/mol
Exact Mass315.15
IUPAC Name4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NCCO)cc1C(C)C
InChIInChI=1S/C15H25NO4S/c1-4-5-10-20-15-7-6-13(11-14(15)12(2)3)21(18,19)16-8-9-17/h6-7,11-12,16-17H,4-5,8-10H2,1-3H3
InChIKeyNBGYAPDLYXFCHR-UHFFFAOYSA-N
XLogP2.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-pentyl-3-propan-2-ylbenzenesulfonamide
CID 9173546
4-butoxy-N-[(1R)-1-phenylethyl]-3-propan-2-ylbenzenesulfonamide
CID 124680588
sodium 4-butoxy-3-propan-2-ylbenzenesulfinate
CID 165449175
N-butyl-3,4-diethoxybenzenesulfonamide
CID 40747179
4-methoxy-N-(3-methylbutyl)-3-propan-2-ylbenzenesulfonamide
CID 9172687
3-butan-2-yl-4-pentoxybenzenesulfonyl chloride
CID 43134446
3-propan-2-yl-4-propoxy-N-pyridin-3-ylbenzenesulfonamide
CID 16645112
N-[(2R)-butan-2-yl]-3-butoxy-4-chlorobenzenesulfonamide
CID 42065850
3-amino-4-butoxy-N-methylbenzenesulfonamide
CID 43449328
N-[(4-ethoxyphenyl)methyl]-4-methoxy-3-propan-2-ylbenzenesulfonamide
CID 53285290
4-chloro-N-(2-hydroxyethyl)-3-methylbenzenesulfonamide
CID 25049689
4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 61057681

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide (CID 50876538) is 4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide is CCCCOc1ccc(S(=O)(=O)NCCO)cc1C(C)C.
What is the InChIKey of 4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide?
The InChIKey is NBGYAPDLYXFCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4S/c1-4-5-10-20-15-7-6-13(11-14(15)12(2)3)21(18,19)16-8-9-17/h6-7,11-12,16-17H,4-5,8-10H2,1-3H3.
What are the key properties of 4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide?
4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide has a molecular weight of 315.44 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 50876538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).