N-[(2-amino-5-chloro-4,6-dimethyl-3-pyridinyl)sulfonyl]-6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carboxamide

C19H18ClFN4O4S — CID 166595786

IUPACN-[(2-amino-5-chloro-4,6-dimethyl-3-pyridinyl)sulfonyl]-6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carboxamide
SMILESCc1nc(N)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c(C)c1Cl
InChIInChI=1S/C19H18ClFN4O4S/c1-9-16(20)10(2)23-18(22)17(9)30(27,28)24-19(26)15-8-12-13(21)6-11(7-14(12)29-15)25-4-3-5-25/h6-8H,3-5H2,1-2H3,(H2,22,23)(H,24,26)
InChIKeyMFHJCWIOKXDKEX-UHFFFAOYSA-N
MW452.90 g/mol
LogP3.15
Rot. Bonds4

About N-[(2-amino-5-chloro-4,6-dimethyl-3-pyridinyl)sulfonyl]-6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carboxamide

N-[(2-amino-5-chloro-4,6-dimethyl-3-pyridinyl)sulfonyl]-6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166595786) has the molecular formula C19H18ClFN4O4S and a molecular weight of 452.90 g/mol. Its IUPAC name is N-[(2-amino-5-chloro-4,6-dimethyl-3-pyridinyl)sulfonyl]-6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-5-chloro-4,6-dimethyl-3-pyridinyl)sulfonyl]-6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166595786
Molecular FormulaC19H18ClFN4O4S
Molecular Weight452.90 g/mol
Exact Mass452.07
IUPAC NameN-[(2-amino-5-chloro-4,6-dimethyl-3-pyridinyl)sulfonyl]-6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carboxamide
SMILESCc1nc(N)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c(C)c1Cl
InChIInChI=1S/C19H18ClFN4O4S/c1-9-16(20)10(2)23-18(22)17(9)30(27,28)24-19(26)15-8-12-13(21)6-11(7-14(12)29-15)25-4-3-5-25/h6-8H,3-5H2,1-2H3,(H2,22,23)(H,24,26)
InChIKeyMFHJCWIOKXDKEX-UHFFFAOYSA-N
XLogP3.15
TPSA118.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-5-chloro-4,6-dimethyl-3-pyridinyl)sulfonyl]-6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2-amino-5-chloro-4,6-dimethyl-3-pyridinyl)sulfonyl]-6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carboxamide (CID 166595786) is N-[(2-amino-5-chloro-4,6-dimethyl-3-pyridinyl)sulfonyl]-6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2-amino-5-chloro-4,6-dimethyl-3-pyridinyl)sulfonyl]-6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2-amino-5-chloro-4,6-dimethyl-3-pyridinyl)sulfonyl]-6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carboxamide is Cc1nc(N)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c(C)c1Cl.
What is the InChIKey of N-[(2-amino-5-chloro-4,6-dimethyl-3-pyridinyl)sulfonyl]-6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is MFHJCWIOKXDKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O4S/c1-9-16(20)10(2)23-18(22)17(9)30(27,28)24-19(26)15-8-12-13(21)6-11(7-14(12)29-15)25-4-3-5-25/h6-8H,3-5H2,1-2H3,(H2,22,23)(H,24,26).
What are the key properties of N-[(2-amino-5-chloro-4,6-dimethyl-3-pyridinyl)sulfonyl]-6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carboxamide?
N-[(2-amino-5-chloro-4,6-dimethyl-3-pyridinyl)sulfonyl]-6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 452.90 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-5-chloro-4,6-dimethyl-3-pyridinyl)sulfonyl]-6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).