[1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C22H24ClN3O4S — CID 66925268

IUPAC[1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(-c2ccccc2Cl)n(S(=O)(=O)c2cccnc2)c1)NC(=O)O
InChIInChI=1S/C22H24ClN3O4S/c1-22(2,3)20(25-21(27)28)12-15-11-19(17-8-4-5-9-18(17)23)26(14-15)31(29,30)16-7-6-10-24-13-16/h4-11,13-14,20,25H,12H2,1-3H3,(H,27,28)
InChIKeyLLCDZYQOBOWMSQ-UHFFFAOYSA-N
MW461.97 g/mol
LogP4.67
Rot. Bonds6

About [1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 66925268) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is [1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID66925268
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Name[1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(-c2ccccc2Cl)n(S(=O)(=O)c2cccnc2)c1)NC(=O)O
InChIInChI=1S/C22H24ClN3O4S/c1-22(2,3)20(25-21(27)28)12-15-11-19(17-8-4-5-9-18(17)23)26(14-15)31(29,30)16-7-6-10-24-13-16/h4-11,13-14,20,25H,12H2,1-3H3,(H,27,28)
InChIKeyLLCDZYQOBOWMSQ-UHFFFAOYSA-N
XLogP4.67
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 66925268) is [1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cc(-c2ccccc2Cl)n(S(=O)(=O)c2cccnc2)c1)NC(=O)O.
What is the InChIKey of [1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is LLCDZYQOBOWMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-22(2,3)20(25-21(27)28)12-15-11-19(17-8-4-5-9-18(17)23)26(14-15)31(29,30)16-7-6-10-24-13-16/h4-11,13-14,20,25H,12H2,1-3H3,(H,27,28).
What are the key properties of [1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 461.97 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 66925268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).