carbonic acid;5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide

C21H22F2N2O6S2 — CID 67526137

IUPACcarbonic acid;5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3cc(C(C)(F)F)on3)s2)[C@@]1(C)c1ccccc1.O=C(O)O
InChIInChI=1S/C20H20F2N2O3S2.CH2O3/c1-12-18(19(12,2)13-7-5-4-6-8-13)24-29(25,26)17-10-9-15(28-17)14-11-16(27-23-14)20(3,21)22;2-1(3)4/h4-12,18,24H,1-3H3;(H2,2,3,4)/t12-,18-,19+;/m0./s1
InChIKeyMOGANTGNHISLSP-FLNIUOOPSA-N
MW500.55 g/mol
LogP4.99
Rot. Bonds6

About carbonic acid;5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide

carbonic acid;5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide (PubChem CID 67526137) has the molecular formula C21H22F2N2O6S2 and a molecular weight of 500.55 g/mol. Its IUPAC name is carbonic acid;5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Namecarbonic acid;5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide
PubChem CID67526137
Molecular FormulaC21H22F2N2O6S2
Molecular Weight500.55 g/mol
Exact Mass500.09
IUPAC Namecarbonic acid;5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3cc(C(C)(F)F)on3)s2)[C@@]1(C)c1ccccc1.O=C(O)O
InChIInChI=1S/C20H20F2N2O3S2.CH2O3/c1-12-18(19(12,2)13-7-5-4-6-8-13)24-29(25,26)17-10-9-15(28-17)14-11-16(27-23-14)20(3,21)22;2-1(3)4/h4-12,18,24H,1-3H3;(H2,2,3,4)/t12-,18-,19+;/m0./s1
InChIKeyMOGANTGNHISLSP-FLNIUOOPSA-N
XLogP4.99
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide?
The IUPAC name of carbonic acid;5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide (CID 67526137) is carbonic acid;5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide.
What is the SMILES notation for carbonic acid;5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide?
The canonical SMILES for carbonic acid;5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide is C[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3cc(C(C)(F)F)on3)s2)[C@@]1(C)c1ccccc1.O=C(O)O.
What is the InChIKey of carbonic acid;5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide?
The InChIKey is MOGANTGNHISLSP-FLNIUOOPSA-N. The full InChI is InChI=1S/C20H20F2N2O3S2.CH2O3/c1-12-18(19(12,2)13-7-5-4-6-8-13)24-29(25,26)17-10-9-15(28-17)14-11-16(27-23-14)20(3,21)22;2-1(3)4/h4-12,18,24H,1-3H3;(H2,2,3,4)/t12-,18-,19+;/m0./s1.
What are the key properties of carbonic acid;5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide?
carbonic acid;5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide has a molecular weight of 500.55 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-N-[(1S,2R,3R)-2,3-dimethyl-2-phenylcyclopropyl]thiophene-2-sulfonamide is sourced from PubChem (CID 67526137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).