4-butoxy-N-[(1R)-1-phenylethyl]-3-propan-2-ylbenzenesulfonamide

C21H29NO3S — CID 124680588

IUPAC4-butoxy-N-[(1R)-1-phenylethyl]-3-propan-2-ylbenzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1C(C)C
InChIInChI=1S/C21H29NO3S/c1-5-6-14-25-21-13-12-19(15-20(21)16(2)3)26(23,24)22-17(4)18-10-8-7-9-11-18/h7-13,15-17,22H,5-6,14H2,1-4H3/t17-/m1/s1
InChIKeyOGXWBKNOZYYZHX-QGZVFWFLSA-N
MW375.53 g/mol
LogP5.03
Rot. Bonds9

About 4-butoxy-N-[(1R)-1-phenylethyl]-3-propan-2-ylbenzenesulfonamide

4-butoxy-N-[(1R)-1-phenylethyl]-3-propan-2-ylbenzenesulfonamide (PubChem CID 124680588) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is 4-butoxy-N-[(1R)-1-phenylethyl]-3-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-[(1R)-1-phenylethyl]-3-propan-2-ylbenzenesulfonamide
PubChem CID124680588
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name4-butoxy-N-[(1R)-1-phenylethyl]-3-propan-2-ylbenzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1C(C)C
InChIInChI=1S/C21H29NO3S/c1-5-6-14-25-21-13-12-19(15-20(21)16(2)3)26(23,24)22-17(4)18-10-8-7-9-11-18/h7-13,15-17,22H,5-6,14H2,1-4H3/t17-/m1/s1
InChIKeyOGXWBKNOZYYZHX-QGZVFWFLSA-N
XLogP5.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-(1-phenylethyl)-4-propoxybenzenesulfonamide
CID 45100411
4-ethoxy-3-methyl-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 7377815
4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide
CID 50876538
N-[2-ethoxy-5-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]acetamide
CID 7368615
3,4-dichloro-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 7038002
N-[(2R)-butan-2-yl]-3-butoxy-4-chlorobenzenesulfonamide
CID 42065850
3-amino-4-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 43111821
3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 1294098
3-amino-4-methoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 30058768
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-phenoxybenzenesulfonamide
CID 93486755
2-[2-chloro-4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide
CID 124550738
2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]-N-[(1R)-1-phenylethyl]acetamide
CID 124550737

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(1R)-1-phenylethyl]-3-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-butoxy-N-[(1R)-1-phenylethyl]-3-propan-2-ylbenzenesulfonamide (CID 124680588) is 4-butoxy-N-[(1R)-1-phenylethyl]-3-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-[(1R)-1-phenylethyl]-3-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-butoxy-N-[(1R)-1-phenylethyl]-3-propan-2-ylbenzenesulfonamide is CCCCOc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1C(C)C.
What is the InChIKey of 4-butoxy-N-[(1R)-1-phenylethyl]-3-propan-2-ylbenzenesulfonamide?
The InChIKey is OGXWBKNOZYYZHX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-5-6-14-25-21-13-12-19(15-20(21)16(2)3)26(23,24)22-17(4)18-10-8-7-9-11-18/h7-13,15-17,22H,5-6,14H2,1-4H3/t17-/m1/s1.
What are the key properties of 4-butoxy-N-[(1R)-1-phenylethyl]-3-propan-2-ylbenzenesulfonamide?
4-butoxy-N-[(1R)-1-phenylethyl]-3-propan-2-ylbenzenesulfonamide has a molecular weight of 375.53 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(1R)-1-phenylethyl]-3-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 124680588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).