[1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)-4-fluoropyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C22H23ClFN3O4S — CID 87384718

IUPAC[1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)-4-fluoropyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cn(S(=O)(=O)c2ccccc2)c(-c2cccnc2Cl)c1F)NC(=O)O
InChIInChI=1S/C22H23ClFN3O4S/c1-22(2,3)17(26-21(28)29)12-14-13-27(32(30,31)15-8-5-4-6-9-15)19(18(14)24)16-10-7-11-25-20(16)23/h4-11,13,17,26H,12H2,1-3H3,(H,28,29)
InChIKeyQOUURHARLYYZKL-UHFFFAOYSA-N
MW479.96 g/mol
LogP4.80
Rot. Bonds6

About [1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)-4-fluoropyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)-4-fluoropyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 87384718) has the molecular formula C22H23ClFN3O4S and a molecular weight of 479.96 g/mol. Its IUPAC name is [1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)-4-fluoropyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)-4-fluoropyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID87384718
Molecular FormulaC22H23ClFN3O4S
Molecular Weight479.96 g/mol
Exact Mass479.11
IUPAC Name[1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)-4-fluoropyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cn(S(=O)(=O)c2ccccc2)c(-c2cccnc2Cl)c1F)NC(=O)O
InChIInChI=1S/C22H23ClFN3O4S/c1-22(2,3)17(26-21(28)29)12-14-13-27(32(30,31)15-8-5-4-6-9-15)19(18(14)24)16-10-7-11-25-20(16)23/h4-11,13,17,26H,12H2,1-3H3,(H,28,29)
InChIKeyQOUURHARLYYZKL-UHFFFAOYSA-N
XLogP4.80
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)-4-fluoropyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)-4-fluoropyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 87384718) is [1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)-4-fluoropyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)-4-fluoropyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)-4-fluoropyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cn(S(=O)(=O)c2ccccc2)c(-c2cccnc2Cl)c1F)NC(=O)O.
What is the InChIKey of [1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)-4-fluoropyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is QOUURHARLYYZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O4S/c1-22(2,3)17(26-21(28)29)12-14-13-27(32(30,31)15-8-5-4-6-9-15)19(18(14)24)16-10-7-11-25-20(16)23/h4-11,13,17,26H,12H2,1-3H3,(H,28,29).
What are the key properties of [1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)-4-fluoropyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)-4-fluoropyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 479.96 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)-4-fluoropyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87384718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).