3-chloro-4-[(5S,9R)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C19H23ClF2N4O2S2 — CID 177006118

IUPAC3-chloro-4-[(5S,9R)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN(C)[C@@H]1CCC[C@@]12CCN(c1cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c1Cl)C2
InChIInChI=1S/C19H23ClF2N4O2S2/c1-25(2)14-4-3-5-19(14)6-7-26(10-19)13-8-12(21)18(17(22)16(13)20)30(27,28)24-15-9-29-11-23-15/h8-9,11,14,24H,3-7,10H2,1-2H3/t14-,19+/m1/s1
InChIKeyCCQVNJSVJYAOFA-KUHUBIRLSA-N
MW477.00 g/mol
LogP4.19
Rot. Bonds5

About 3-chloro-4-[(5S,9R)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

3-chloro-4-[(5S,9R)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 177006118) has the molecular formula C19H23ClF2N4O2S2 and a molecular weight of 477.00 g/mol. Its IUPAC name is 3-chloro-4-[(5S,9R)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[(5S,9R)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID177006118
Molecular FormulaC19H23ClF2N4O2S2
Molecular Weight477.00 g/mol
Exact Mass476.09
IUPAC Name3-chloro-4-[(5S,9R)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN(C)[C@@H]1CCC[C@@]12CCN(c1cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c1Cl)C2
InChIInChI=1S/C19H23ClF2N4O2S2/c1-25(2)14-4-3-5-19(14)6-7-26(10-19)13-8-12(21)18(17(22)16(13)20)30(27,28)24-15-9-29-11-23-15/h8-9,11,14,24H,3-7,10H2,1-2H3/t14-,19+/m1/s1
InChIKeyCCQVNJSVJYAOFA-KUHUBIRLSA-N
XLogP4.19
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.00
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5S,9R)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[(5S,9R)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 177006118) is 3-chloro-4-[(5S,9R)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[(5S,9R)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[(5S,9R)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is CN(C)[C@@H]1CCC[C@@]12CCN(c1cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c1Cl)C2.
What is the InChIKey of 3-chloro-4-[(5S,9R)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is CCQVNJSVJYAOFA-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H23ClF2N4O2S2/c1-25(2)14-4-3-5-19(14)6-7-26(10-19)13-8-12(21)18(17(22)16(13)20)30(27,28)24-15-9-29-11-23-15/h8-9,11,14,24H,3-7,10H2,1-2H3/t14-,19+/m1/s1.
What are the key properties of 3-chloro-4-[(5S,9R)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
3-chloro-4-[(5S,9R)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 477.00 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5S,9R)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 177006118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).