butyl N-[2-[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylamino]ethyl]-N-methylcarbamate

C24H27F2N5O5S2 — CID 87955305

IUPACbutyl N-[2-[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylamino]ethyl]-N-methylcarbamate
SMILESCCCCOC(=O)N(C)CCNS(=O)(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C24H27F2N5O5S2/c1-3-4-14-36-24(33)31(2)13-12-28-38(34,35)16-10-8-15(9-11-16)29-23-30-22(27)21(37-23)20(32)19-17(25)6-5-7-18(19)26/h5-11,28H,3-4,12-14,27H2,1-2H3,(H,29,30)
InChIKeyKLMXHYXQPHMNFG-UHFFFAOYSA-N
MW567.64 g/mol
LogP4.12
Rot. Bonds12

About butyl N-[2-[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylamino]ethyl]-N-methylcarbamate

butyl N-[2-[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylamino]ethyl]-N-methylcarbamate (PubChem CID 87955305) has the molecular formula C24H27F2N5O5S2 and a molecular weight of 567.64 g/mol. Its IUPAC name is butyl N-[2-[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebutyl N-[2-[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylamino]ethyl]-N-methylcarbamate
PubChem CID87955305
Molecular FormulaC24H27F2N5O5S2
Molecular Weight567.64 g/mol
Exact Mass567.14
IUPAC Namebutyl N-[2-[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylamino]ethyl]-N-methylcarbamate
SMILESCCCCOC(=O)N(C)CCNS(=O)(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C24H27F2N5O5S2/c1-3-4-14-36-24(33)31(2)13-12-28-38(34,35)16-10-8-15(9-11-16)29-23-30-22(27)21(37-23)20(32)19-17(25)6-5-7-18(19)26/h5-11,28H,3-4,12-14,27H2,1-2H3,(H,29,30)
InChIKeyKLMXHYXQPHMNFG-UHFFFAOYSA-N
XLogP4.12
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylamino]ethyl]-N-methylcarbamate?
The IUPAC name of butyl N-[2-[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylamino]ethyl]-N-methylcarbamate (CID 87955305) is butyl N-[2-[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for butyl N-[2-[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for butyl N-[2-[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylamino]ethyl]-N-methylcarbamate is CCCCOC(=O)N(C)CCNS(=O)(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1.
What is the InChIKey of butyl N-[2-[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylamino]ethyl]-N-methylcarbamate?
The InChIKey is KLMXHYXQPHMNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O5S2/c1-3-4-14-36-24(33)31(2)13-12-28-38(34,35)16-10-8-15(9-11-16)29-23-30-22(27)21(37-23)20(32)19-17(25)6-5-7-18(19)26/h5-11,28H,3-4,12-14,27H2,1-2H3,(H,29,30).
What are the key properties of butyl N-[2-[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylamino]ethyl]-N-methylcarbamate?
butyl N-[2-[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylamino]ethyl]-N-methylcarbamate has a molecular weight of 567.64 g/mol, XLogP of 4.12, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]sulfonylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 87955305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).