N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide

C22H25F2N3O4S2 — CID 41323542

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N(CCCN(C)C)c2nc3c(F)cc(F)cc3s2)cc1
InChIInChI=1S/C22H25F2N3O4S2/c1-26(2)10-4-11-27(22-25-21-18(24)13-15(23)14-19(21)32-22)20(28)9-12-33(29,30)17-7-5-16(31-3)6-8-17/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyCUKHGNJOEBHSKQ-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.73
Rot. Bonds10

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide (PubChem CID 41323542) has the molecular formula C22H25F2N3O4S2 and a molecular weight of 497.59 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide
PubChem CID41323542
Molecular FormulaC22H25F2N3O4S2
Molecular Weight497.59 g/mol
Exact Mass497.13
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N(CCCN(C)C)c2nc3c(F)cc(F)cc3s2)cc1
InChIInChI=1S/C22H25F2N3O4S2/c1-26(2)10-4-11-27(22-25-21-18(24)13-15(23)14-19(21)32-22)20(28)9-12-33(29,30)17-7-5-16(31-3)6-8-17/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyCUKHGNJOEBHSKQ-UHFFFAOYSA-N
XLogP3.73
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323527
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 16823062
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928334
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274185
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41272967
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride
CID 44932541
N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 41274122
3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)propanamide
CID 43962802
3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 43963535
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928351
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride
CID 44932501
N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 41272949

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide (CID 41323542) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide is COc1ccc(S(=O)(=O)CCC(=O)N(CCCN(C)C)c2nc3c(F)cc(F)cc3s2)cc1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide?
The InChIKey is CUKHGNJOEBHSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O4S2/c1-26(2)10-4-11-27(22-25-21-18(24)13-15(23)14-19(21)32-22)20(28)9-12-33(29,30)17-7-5-16(31-3)6-8-17/h5-8,13-14H,4,9-12H2,1-3H3.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide has a molecular weight of 497.59 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide is sourced from PubChem (CID 41323542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).