3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-pentan-3-ylpropanamide

C25H28ClF2N3O3S2 — CID 11720986

IUPAC3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)CCc1cnc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C25H28ClF2N3O3S2/c1-4-19(5-2)30-24(32)13-9-20-15-29-25(35-20)16(3)31(23-14-18(27)8-12-22(23)28)36(33,34)21-10-6-17(26)7-11-21/h6-8,10-12,14-16,19H,4-5,9,13H2,1-3H3,(H,30,32)
InChIKeyMSLZDBQGHXACMS-UHFFFAOYSA-N
MW556.10 g/mol
LogP6.27
Rot. Bonds11

About 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-pentan-3-ylpropanamide

3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-pentan-3-ylpropanamide (PubChem CID 11720986) has the molecular formula C25H28ClF2N3O3S2 and a molecular weight of 556.10 g/mol. Its IUPAC name is 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-pentan-3-ylpropanamide.

Molecular Properties

Compound Name3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-pentan-3-ylpropanamide
PubChem CID11720986
Molecular FormulaC25H28ClF2N3O3S2
Molecular Weight556.10 g/mol
Exact Mass555.12
IUPAC Name3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)CCc1cnc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C25H28ClF2N3O3S2/c1-4-19(5-2)30-24(32)13-9-20-15-29-25(35-20)16(3)31(23-14-18(27)8-12-22(23)28)36(33,34)21-10-6-17(26)7-11-21/h6-8,10-12,14-16,19H,4-5,9,13H2,1-3H3,(H,30,32)
InChIKeyMSLZDBQGHXACMS-UHFFFAOYSA-N
XLogP6.27
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.10
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 49865397
CID 49865397
CID 49865400
CID 49865400
CID 50974207
CID 50974207
CID 11409449
CID 11409449
CID 11497540
CID 11497540
CID 11502530
CID 11502530
CID 11511451
CID 11511451
CID 11518448
CID 11518448
CID 11518744
CID 11518744
CID 11519358
CID 11519358
CID 11519537
CID 11519537
CID 11532326
CID 11532326

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-pentan-3-ylpropanamide?
The IUPAC name of 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-pentan-3-ylpropanamide (CID 11720986) is 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-pentan-3-ylpropanamide.
What is the SMILES notation for 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-pentan-3-ylpropanamide?
The canonical SMILES for 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-pentan-3-ylpropanamide is CCC(CC)NC(=O)CCc1cnc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-pentan-3-ylpropanamide?
The InChIKey is MSLZDBQGHXACMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N3O3S2/c1-4-19(5-2)30-24(32)13-9-20-15-29-25(35-20)16(3)31(23-14-18(27)8-12-22(23)28)36(33,34)21-10-6-17(26)7-11-21/h6-8,10-12,14-16,19H,4-5,9,13H2,1-3H3,(H,30,32).
What are the key properties of 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-pentan-3-ylpropanamide?
3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-pentan-3-ylpropanamide has a molecular weight of 556.10 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-pentan-3-ylpropanamide is sourced from PubChem (CID 11720986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).