N-[2-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]ethyl]-N-ethyl-2-thiophen-2-ylacetamide

C30H29ClF2N2O4S2 — CID 22275388

IUPACN-[2-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]ethyl]-N-ethyl-2-thiophen-2-ylacetamide
SMILESCCN(CCOc1ccccc1C(C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Cc1cccs1
InChIInChI=1S/C30H29ClF2N2O4S2/c1-3-34(30(36)20-24-7-6-18-40-24)16-17-39-29-9-5-4-8-26(29)21(2)35(28-19-23(32)12-15-27(28)33)41(37,38)25-13-10-22(31)11-14-25/h4-15,18-19,21H,3,16-17,20H2,1-2H3
InChIKeyVKXHIWTXMHTXGG-UHFFFAOYSA-N
MW619.16 g/mol
LogP7.11
Rot. Bonds12

About N-[2-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]ethyl]-N-ethyl-2-thiophen-2-ylacetamide

N-[2-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]ethyl]-N-ethyl-2-thiophen-2-ylacetamide (PubChem CID 22275388) has the molecular formula C30H29ClF2N2O4S2 and a molecular weight of 619.16 g/mol. Its IUPAC name is N-[2-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]ethyl]-N-ethyl-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[2-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]ethyl]-N-ethyl-2-thiophen-2-ylacetamide
PubChem CID22275388
Molecular FormulaC30H29ClF2N2O4S2
Molecular Weight619.16 g/mol
Exact Mass618.12
IUPAC NameN-[2-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]ethyl]-N-ethyl-2-thiophen-2-ylacetamide
SMILESCCN(CCOc1ccccc1C(C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Cc1cccs1
InChIInChI=1S/C30H29ClF2N2O4S2/c1-3-34(30(36)20-24-7-6-18-40-24)16-17-39-29-9-5-4-8-26(29)21(2)35(28-19-23(32)12-15-27(28)33)41(37,38)25-13-10-22(31)11-14-25/h4-15,18-19,21H,3,16-17,20H2,1-2H3
InChIKeyVKXHIWTXMHTXGG-UHFFFAOYSA-N
XLogP7.11
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.16
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]ethyl]-N-ethyl-2-thiophen-2-ylacetamide?
The IUPAC name of N-[2-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]ethyl]-N-ethyl-2-thiophen-2-ylacetamide (CID 22275388) is N-[2-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]ethyl]-N-ethyl-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[2-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]ethyl]-N-ethyl-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[2-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]ethyl]-N-ethyl-2-thiophen-2-ylacetamide is CCN(CCOc1ccccc1C(C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Cc1cccs1.
What is the InChIKey of N-[2-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]ethyl]-N-ethyl-2-thiophen-2-ylacetamide?
The InChIKey is VKXHIWTXMHTXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N2O4S2/c1-3-34(30(36)20-24-7-6-18-40-24)16-17-39-29-9-5-4-8-26(29)21(2)35(28-19-23(32)12-15-27(28)33)41(37,38)25-13-10-22(31)11-14-25/h4-15,18-19,21H,3,16-17,20H2,1-2H3.
What are the key properties of N-[2-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]ethyl]-N-ethyl-2-thiophen-2-ylacetamide?
N-[2-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]ethyl]-N-ethyl-2-thiophen-2-ylacetamide has a molecular weight of 619.16 g/mol, XLogP of 7.11, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]ethyl]-N-ethyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 22275388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).