(3-propan-2-ylsulfonyl-2-pyridinyl)methylcarbamic acid

C10H14N2O4S — CID 69120624

IUPAC(3-propan-2-ylsulfonyl-2-pyridinyl)methylcarbamic acid
SMILESCC(C)S(=O)(=O)c1cccnc1CNC(=O)O
InChIInChI=1S/C10H14N2O4S/c1-7(2)17(15,16)9-4-3-5-11-8(9)6-12-10(13)14/h3-5,7,12H,6H2,1-2H3,(H,13,14)
InChIKeyPWGCDHVBHNSLLY-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.03
Rot. Bonds4

About (3-propan-2-ylsulfonyl-2-pyridinyl)methylcarbamic acid

(3-propan-2-ylsulfonyl-2-pyridinyl)methylcarbamic acid (PubChem CID 69120624) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is (3-propan-2-ylsulfonyl-2-pyridinyl)methylcarbamic acid.

Molecular Properties

Compound Name(3-propan-2-ylsulfonyl-2-pyridinyl)methylcarbamic acid
PubChem CID69120624
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name(3-propan-2-ylsulfonyl-2-pyridinyl)methylcarbamic acid
SMILESCC(C)S(=O)(=O)c1cccnc1CNC(=O)O
InChIInChI=1S/C10H14N2O4S/c1-7(2)17(15,16)9-4-3-5-11-8(9)6-12-10(13)14/h3-5,7,12H,6H2,1-2H3,(H,13,14)
InChIKeyPWGCDHVBHNSLLY-UHFFFAOYSA-N
XLogP1.03
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(hydroxymethyl)-2-pyridinyl]methylcarbamic acid
CID 155209331
[3-(aminomethyl)-2-pyridinyl]methylcarbamic acid
CID 68918958
2-iodo-3-propan-2-ylsulfonylpyridine
CID 86669848
2-amino-N-[(3-methyl-2-pyridinyl)methyl]propanamide
CID 63306534
1-tert-butyl-N-[(3-methylsulfonyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide
CID 167969544
2-methyl-3-[(3-methyl-2-pyridinyl)methylcarbamoylamino]propanoic acid
CID 55205966
1-(2-hydroxy-2,3-dimethylpentyl)-3-[(3-methyl-2-pyridinyl)methyl]urea
CID 111121213
2-(3-methylsulfonyl-2-pyridinyl)acetic acid
CID 114600213
[2-(ethylsulfonylamino)-3-pyridinyl]methylcarbamic acid
CID 66957874
1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea
CID 111455276
3,5-dichloro-4-hydroxy-N-[(3-methylsulfonyl-2-pyridinyl)methyl]benzamide
CID 167885122
2-amino-3,3-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]butanamide
CID 76989507

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-ylsulfonyl-2-pyridinyl)methylcarbamic acid?
The IUPAC name of (3-propan-2-ylsulfonyl-2-pyridinyl)methylcarbamic acid (CID 69120624) is (3-propan-2-ylsulfonyl-2-pyridinyl)methylcarbamic acid.
What is the SMILES notation for (3-propan-2-ylsulfonyl-2-pyridinyl)methylcarbamic acid?
The canonical SMILES for (3-propan-2-ylsulfonyl-2-pyridinyl)methylcarbamic acid is CC(C)S(=O)(=O)c1cccnc1CNC(=O)O.
What is the InChIKey of (3-propan-2-ylsulfonyl-2-pyridinyl)methylcarbamic acid?
The InChIKey is PWGCDHVBHNSLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-7(2)17(15,16)9-4-3-5-11-8(9)6-12-10(13)14/h3-5,7,12H,6H2,1-2H3,(H,13,14).
What are the key properties of (3-propan-2-ylsulfonyl-2-pyridinyl)methylcarbamic acid?
(3-propan-2-ylsulfonyl-2-pyridinyl)methylcarbamic acid has a molecular weight of 258.30 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-ylsulfonyl-2-pyridinyl)methylcarbamic acid is sourced from PubChem (CID 69120624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).