[(6-methoxy-3-pyridinyl)-(4-methylphenyl)sulfonylmethyl]carbamic acid

C15H16N2O5S — CID 23110204

IUPAC[(6-methoxy-3-pyridinyl)-(4-methylphenyl)sulfonylmethyl]carbamic acid
SMILESCOc1ccc(C(NC(=O)O)S(=O)(=O)c2ccc(C)cc2)cn1
InChIInChI=1S/C15H16N2O5S/c1-10-3-6-12(7-4-10)23(20,21)14(17-15(18)19)11-5-8-13(22-2)16-9-11/h3-9,14,17H,1-2H3,(H,18,19)
InChIKeyJBKLQMXDCSRAJR-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.14
Rot. Bonds5

About [(6-methoxy-3-pyridinyl)-(4-methylphenyl)sulfonylmethyl]carbamic acid

[(6-methoxy-3-pyridinyl)-(4-methylphenyl)sulfonylmethyl]carbamic acid (PubChem CID 23110204) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is [(6-methoxy-3-pyridinyl)-(4-methylphenyl)sulfonylmethyl]carbamic acid.

Molecular Properties

Compound Name[(6-methoxy-3-pyridinyl)-(4-methylphenyl)sulfonylmethyl]carbamic acid
PubChem CID23110204
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name[(6-methoxy-3-pyridinyl)-(4-methylphenyl)sulfonylmethyl]carbamic acid
SMILESCOc1ccc(C(NC(=O)O)S(=O)(=O)c2ccc(C)cc2)cn1
InChIInChI=1S/C15H16N2O5S/c1-10-3-6-12(7-4-10)23(20,21)14(17-15(18)19)11-5-8-13(22-2)16-9-11/h3-9,14,17H,1-2H3,(H,18,19)
InChIKeyJBKLQMXDCSRAJR-UHFFFAOYSA-N
XLogP2.14
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate
CID 87185696
tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10287389
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
[(1S)-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium;4-methylbenzenesulfonic acid
CID 66524855
(3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 7016830
3-amino-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 18000263
(2S)-2-[(6-methoxy-3-pyridinyl)sulfonylamino]propanoic acid
CID 122069805
2-amino-N-(6-methoxy-3-pyridinyl)-2-(4-methylphenyl)acetamide
CID 106151757
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
methyl 2,3-dihydroxy-3-(6-methoxy-3-pyridinyl)propanoate
CID 171863841
[(4-methylphenyl)sulfonyl-phenylmethyl]thiourea
CID 86208171
3-[(6-methoxy-3-pyridinyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 146102616

Frequently Asked Questions

What is the IUPAC name of [(6-methoxy-3-pyridinyl)-(4-methylphenyl)sulfonylmethyl]carbamic acid?
The IUPAC name of [(6-methoxy-3-pyridinyl)-(4-methylphenyl)sulfonylmethyl]carbamic acid (CID 23110204) is [(6-methoxy-3-pyridinyl)-(4-methylphenyl)sulfonylmethyl]carbamic acid.
What is the SMILES notation for [(6-methoxy-3-pyridinyl)-(4-methylphenyl)sulfonylmethyl]carbamic acid?
The canonical SMILES for [(6-methoxy-3-pyridinyl)-(4-methylphenyl)sulfonylmethyl]carbamic acid is COc1ccc(C(NC(=O)O)S(=O)(=O)c2ccc(C)cc2)cn1.
What is the InChIKey of [(6-methoxy-3-pyridinyl)-(4-methylphenyl)sulfonylmethyl]carbamic acid?
The InChIKey is JBKLQMXDCSRAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-10-3-6-12(7-4-10)23(20,21)14(17-15(18)19)11-5-8-13(22-2)16-9-11/h3-9,14,17H,1-2H3,(H,18,19).
What are the key properties of [(6-methoxy-3-pyridinyl)-(4-methylphenyl)sulfonylmethyl]carbamic acid?
[(6-methoxy-3-pyridinyl)-(4-methylphenyl)sulfonylmethyl]carbamic acid has a molecular weight of 336.37 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-methoxy-3-pyridinyl)-(4-methylphenyl)sulfonylmethyl]carbamic acid is sourced from PubChem (CID 23110204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).