N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide

C20H22ClF2N3O4S — CID 166007244

IUPACN-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide
SMILESCc1[nH]c(S(=O)(=O)NC2(Cc3ccc(Cl)cc3)CCOC2)cc1C(=O)N1CC(F)(F)C1
InChIInChI=1S/C20H22ClF2N3O4S/c1-13-16(18(27)26-10-20(22,23)11-26)8-17(24-13)31(28,29)25-19(6-7-30-12-19)9-14-2-4-15(21)5-3-14/h2-5,8,24-25H,6-7,9-12H2,1H3
InChIKeyZWXCTEXJPUCHIQ-UHFFFAOYSA-N
MW473.93 g/mol
LogP2.75
Rot. Bonds6

About N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide

N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide (PubChem CID 166007244) has the molecular formula C20H22ClF2N3O4S and a molecular weight of 473.93 g/mol. Its IUPAC name is N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide
PubChem CID166007244
Molecular FormulaC20H22ClF2N3O4S
Molecular Weight473.93 g/mol
Exact Mass473.10
IUPAC NameN-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide
SMILESCc1[nH]c(S(=O)(=O)NC2(Cc3ccc(Cl)cc3)CCOC2)cc1C(=O)N1CC(F)(F)C1
InChIInChI=1S/C20H22ClF2N3O4S/c1-13-16(18(27)26-10-20(22,23)11-26)8-17(24-13)31(28,29)25-19(6-7-30-12-19)9-14-2-4-15(21)5-3-14/h2-5,8,24-25H,6-7,9-12H2,1H3
InChIKeyZWXCTEXJPUCHIQ-UHFFFAOYSA-N
XLogP2.75
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
The IUPAC name of N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide (CID 166007244) is N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide.
What is the SMILES notation for N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
The canonical SMILES for N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide is Cc1[nH]c(S(=O)(=O)NC2(Cc3ccc(Cl)cc3)CCOC2)cc1C(=O)N1CC(F)(F)C1.
What is the InChIKey of N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
The InChIKey is ZWXCTEXJPUCHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N3O4S/c1-13-16(18(27)26-10-20(22,23)11-26)8-17(24-13)31(28,29)25-19(6-7-30-12-19)9-14-2-4-15(21)5-3-14/h2-5,8,24-25H,6-7,9-12H2,1H3.
What are the key properties of N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide has a molecular weight of 473.93 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide is sourced from PubChem (CID 166007244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).