4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(3-methoxypropylamino)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide

C23H26ClF2N3O3S2 — CID 11584567

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(3-methoxypropylamino)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
SMILESCOCCCNCc1sc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1C
InChIInChI=1S/C23H26ClF2N3O3S2/c1-15-22(14-27-11-4-12-32-3)33-23(28-15)16(2)29(21-13-18(25)7-10-20(21)26)34(30,31)19-8-5-17(24)6-9-19/h5-10,13,16,27H,4,11-12,14H2,1-3H3
InChIKeyDSTOWXHDGDETRT-UHFFFAOYSA-N
MW530.06 g/mol
LogP5.47
Rot. Bonds11

About 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(3-methoxypropylamino)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide

4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(3-methoxypropylamino)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (PubChem CID 11584567) has the molecular formula C23H26ClF2N3O3S2 and a molecular weight of 530.06 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(3-methoxypropylamino)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(3-methoxypropylamino)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
PubChem CID11584567
Molecular FormulaC23H26ClF2N3O3S2
Molecular Weight530.06 g/mol
Exact Mass529.11
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(3-methoxypropylamino)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
SMILESCOCCCNCc1sc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1C
InChIInChI=1S/C23H26ClF2N3O3S2/c1-15-22(14-27-11-4-12-32-3)33-23(28-15)16(2)29(21-13-18(25)7-10-20(21)26)34(30,31)19-8-5-17(24)6-9-19/h5-10,13,16,27H,4,11-12,14H2,1-3H3
InChIKeyDSTOWXHDGDETRT-UHFFFAOYSA-N
XLogP5.47
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.06
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 11497568
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CID 11519358
CID 11519358
CID 11519564
CID 11519564
CID 11534127
CID 11534127
CID 11554892
CID 11554892
CID 11555538
CID 11555538
CID 11576107
CID 11576107
CID 11576463
CID 11576463
CID 11577163
CID 11577163
CID 11577456
CID 11577456

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(3-methoxypropylamino)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(3-methoxypropylamino)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (CID 11584567) is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(3-methoxypropylamino)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(3-methoxypropylamino)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(3-methoxypropylamino)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is COCCCNCc1sc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1C.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(3-methoxypropylamino)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The InChIKey is DSTOWXHDGDETRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N3O3S2/c1-15-22(14-27-11-4-12-32-3)33-23(28-15)16(2)29(21-13-18(25)7-10-20(21)26)34(30,31)19-8-5-17(24)6-9-19/h5-10,13,16,27H,4,11-12,14H2,1-3H3.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(3-methoxypropylamino)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(3-methoxypropylamino)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide has a molecular weight of 530.06 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(3-methoxypropylamino)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 11584567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).