4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide

C16H23NO3S2 — CID 59983819

IUPAC4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
SMILESC#CCN([C@H](C)CS)S(=O)(=O)c1ccc(OCCCC)cc1
InChIInChI=1S/C16H23NO3S2/c1-4-6-12-20-15-7-9-16(10-8-15)22(18,19)17(11-5-2)14(3)13-21/h2,7-10,14,21H,4,6,11-13H2,1,3H3/t14-/m1/s1
InChIKeyBSFDITSDXGBZKD-CQSZACIVSA-N
MW341.50 g/mol
LogP2.81
Rot. Bonds9

About 4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide

4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide (PubChem CID 59983819) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
PubChem CID59983819
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC Name4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
SMILESC#CCN([C@H](C)CS)S(=O)(=O)c1ccc(OCCCC)cc1
InChIInChI=1S/C16H23NO3S2/c1-4-6-12-20-15-7-9-16(10-8-15)22(18,19)17(11-5-2)14(3)13-21/h2,7-10,14,21H,4,6,11-13H2,1,3H3/t14-/m1/s1
InChIKeyBSFDITSDXGBZKD-CQSZACIVSA-N
XLogP2.81
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711748
N-methyl-4-propoxy-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
CID 59983813
N-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711658
1-butoxy-4-prop-2-ynylsulfonylbenzene
CID 82368851
1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
CID 139826928
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
4-methoxy-N-[(2R)-1-sulfanylpropan-2-yl]-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 59983833
N-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine
CID 70043817
sodium 4-undecoxybenzenesulfonate
CID 139816425
4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988224
N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
CID 19759163
4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide
CID 70009575

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide (CID 59983819) is 4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide is C#CCN([C@H](C)CS)S(=O)(=O)c1ccc(OCCCC)cc1.
What is the InChIKey of 4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide?
The InChIKey is BSFDITSDXGBZKD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO3S2/c1-4-6-12-20-15-7-9-16(10-8-15)22(18,19)17(11-5-2)14(3)13-21/h2,7-10,14,21H,4,6,11-13H2,1,3H3/t14-/m1/s1.
What are the key properties of 4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide?
4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide has a molecular weight of 341.50 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 59983819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).