3-(3-methoxypropoxy)-N-propan-2-yl-4-sulfanylbenzamide;2-methylbutane

C19H33NO3S — CID 143814342

IUPAC3-(3-methoxypropoxy)-N-propan-2-yl-4-sulfanylbenzamide;2-methylbutane
SMILESCCC(C)C.COCCCOc1cc(C(=O)NC(C)C)ccc1S
InChIInChI=1S/C14H21NO3S.C5H12/c1-10(2)15-14(16)11-5-6-13(19)12(9-11)18-8-4-7-17-3;1-4-5(2)3/h5-6,9-10,19H,4,7-8H2,1-3H3,(H,15,16);5H,4H2,1-3H3
InChIKeyOMNRWNBUAMGTSH-UHFFFAOYSA-N
MW355.54 g/mol
LogP4.58
Rot. Bonds8

About 3-(3-methoxypropoxy)-N-propan-2-yl-4-sulfanylbenzamide;2-methylbutane

3-(3-methoxypropoxy)-N-propan-2-yl-4-sulfanylbenzamide;2-methylbutane (PubChem CID 143814342) has the molecular formula C19H33NO3S and a molecular weight of 355.54 g/mol. Its IUPAC name is 3-(3-methoxypropoxy)-N-propan-2-yl-4-sulfanylbenzamide;2-methylbutane.

Molecular Properties

Compound Name3-(3-methoxypropoxy)-N-propan-2-yl-4-sulfanylbenzamide;2-methylbutane
PubChem CID143814342
Molecular FormulaC19H33NO3S
Molecular Weight355.54 g/mol
Exact Mass355.22
IUPAC Name3-(3-methoxypropoxy)-N-propan-2-yl-4-sulfanylbenzamide;2-methylbutane
SMILESCCC(C)C.COCCCOc1cc(C(=O)NC(C)C)ccc1S
InChIInChI=1S/C14H21NO3S.C5H12/c1-10(2)15-14(16)11-5-6-13(19)12(9-11)18-8-4-7-17-3;1-4-5(2)3/h5-6,9-10,19H,4,7-8H2,1-3H3,(H,15,16);5H,4H2,1-3H3
InChIKeyOMNRWNBUAMGTSH-UHFFFAOYSA-N
XLogP4.58
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dipentoxy-N-propan-2-ylbenzamide
CID 3575779
4-amino-3-butoxy-N-propan-2-ylbenzamide
CID 82069845
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
4-[5-(1-aminoethylidenecarbamoyl)-2-fluorophenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 143814324
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
4-amino-N-butan-2-yl-3-(3-methylbutoxy)benzamide
CID 82069989
4-butoxy-N-(1-hydroxypropan-2-yl)-3-methoxybenzamide
CID 78856853
N-[(2S)-1-aminopropan-2-yl]-3-(3-methoxypropoxy)benzamide
CID 120508145
4-fluoro-N-(1-methoxypropan-2-yl)-3-sulfanylbenzamide
CID 107020016
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
3-amino-4-(2-methylpropoxy)-N-propan-2-ylbenzamide
CID 82070404

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropoxy)-N-propan-2-yl-4-sulfanylbenzamide;2-methylbutane?
The IUPAC name of 3-(3-methoxypropoxy)-N-propan-2-yl-4-sulfanylbenzamide;2-methylbutane (CID 143814342) is 3-(3-methoxypropoxy)-N-propan-2-yl-4-sulfanylbenzamide;2-methylbutane.
What is the SMILES notation for 3-(3-methoxypropoxy)-N-propan-2-yl-4-sulfanylbenzamide;2-methylbutane?
The canonical SMILES for 3-(3-methoxypropoxy)-N-propan-2-yl-4-sulfanylbenzamide;2-methylbutane is CCC(C)C.COCCCOc1cc(C(=O)NC(C)C)ccc1S.
What is the InChIKey of 3-(3-methoxypropoxy)-N-propan-2-yl-4-sulfanylbenzamide;2-methylbutane?
The InChIKey is OMNRWNBUAMGTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S.C5H12/c1-10(2)15-14(16)11-5-6-13(19)12(9-11)18-8-4-7-17-3;1-4-5(2)3/h5-6,9-10,19H,4,7-8H2,1-3H3,(H,15,16);5H,4H2,1-3H3.
What are the key properties of 3-(3-methoxypropoxy)-N-propan-2-yl-4-sulfanylbenzamide;2-methylbutane?
3-(3-methoxypropoxy)-N-propan-2-yl-4-sulfanylbenzamide;2-methylbutane has a molecular weight of 355.54 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropoxy)-N-propan-2-yl-4-sulfanylbenzamide;2-methylbutane is sourced from PubChem (CID 143814342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).