4-propoxy-N-(2,4,4-trimethylpentan-2-yl)naphthalene-1-sulfonamide

C21H31NO3S — CID 146145742

IUPAC4-propoxy-N-(2,4,4-trimethylpentan-2-yl)naphthalene-1-sulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NC(C)(C)CC(C)(C)C)c2ccccc12
InChIInChI=1S/C21H31NO3S/c1-7-14-25-18-12-13-19(17-11-9-8-10-16(17)18)26(23,24)22-21(5,6)15-20(2,3)4/h8-13,22H,7,14-15H2,1-6H3
InChIKeyBXTKLDINLSREKZ-UHFFFAOYSA-N
MW377.55 g/mol
LogP5.12
Rot. Bonds7

About 4-propoxy-N-(2,4,4-trimethylpentan-2-yl)naphthalene-1-sulfonamide

4-propoxy-N-(2,4,4-trimethylpentan-2-yl)naphthalene-1-sulfonamide (PubChem CID 146145742) has the molecular formula C21H31NO3S and a molecular weight of 377.55 g/mol. Its IUPAC name is 4-propoxy-N-(2,4,4-trimethylpentan-2-yl)naphthalene-1-sulfonamide.

Molecular Properties

Compound Name4-propoxy-N-(2,4,4-trimethylpentan-2-yl)naphthalene-1-sulfonamide
PubChem CID146145742
Molecular FormulaC21H31NO3S
Molecular Weight377.55 g/mol
Exact Mass377.20
IUPAC Name4-propoxy-N-(2,4,4-trimethylpentan-2-yl)naphthalene-1-sulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NC(C)(C)CC(C)(C)C)c2ccccc12
InChIInChI=1S/C21H31NO3S/c1-7-14-25-18-12-13-19(17-11-9-8-10-16(17)18)26(23,24)22-21(5,6)15-20(2,3)4/h8-13,22H,7,14-15H2,1-6H3
InChIKeyBXTKLDINLSREKZ-UHFFFAOYSA-N
XLogP5.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-4-ethoxynaphthalene-1-sulfonamide
CID 66485755
N-(2-phenylethyl)-4-propoxynaphthalene-1-sulfonamide
CID 25252533
N-methyl-4-pentoxynaphthalene-1-sulfonamide
CID 50876527
N-(2-aminoethyl)-4-pentoxynaphthalene-1-sulfonamide
CID 164548551
4-ethoxy-N-ethylnaphthalene-1-sulfonamide
CID 2235792
4-butoxynaphthalene-1-sulfonamide
CID 43342503
pyridin-2-yl 4-propoxynaphthalene-1-sulfonate
CID 91758618
4-methyl-N-(2-methylbutan-2-yl)naphthalene-1-sulfonamide
CID 118188377
4-dodecoxynaphthalene-1-sulfonamide
CID 54239481
N-(1-amino-2-cyclopropylpropan-2-yl)-4-ethoxynaphthalene-1-sulfonamide
CID 154762748
N-cyclobutyl-4-ethoxynaphthalene-1-sulfonamide
CID 172880543
4-pentoxy-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
CID 16644990

Frequently Asked Questions

What is the IUPAC name of 4-propoxy-N-(2,4,4-trimethylpentan-2-yl)naphthalene-1-sulfonamide?
The IUPAC name of 4-propoxy-N-(2,4,4-trimethylpentan-2-yl)naphthalene-1-sulfonamide (CID 146145742) is 4-propoxy-N-(2,4,4-trimethylpentan-2-yl)naphthalene-1-sulfonamide.
What is the SMILES notation for 4-propoxy-N-(2,4,4-trimethylpentan-2-yl)naphthalene-1-sulfonamide?
The canonical SMILES for 4-propoxy-N-(2,4,4-trimethylpentan-2-yl)naphthalene-1-sulfonamide is CCCOc1ccc(S(=O)(=O)NC(C)(C)CC(C)(C)C)c2ccccc12.
What is the InChIKey of 4-propoxy-N-(2,4,4-trimethylpentan-2-yl)naphthalene-1-sulfonamide?
The InChIKey is BXTKLDINLSREKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3S/c1-7-14-25-18-12-13-19(17-11-9-8-10-16(17)18)26(23,24)22-21(5,6)15-20(2,3)4/h8-13,22H,7,14-15H2,1-6H3.
What are the key properties of 4-propoxy-N-(2,4,4-trimethylpentan-2-yl)naphthalene-1-sulfonamide?
4-propoxy-N-(2,4,4-trimethylpentan-2-yl)naphthalene-1-sulfonamide has a molecular weight of 377.55 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxy-N-(2,4,4-trimethylpentan-2-yl)naphthalene-1-sulfonamide is sourced from PubChem (CID 146145742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).