N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylmethylamino)ethanesulfonamide

C24H26ClF2N5O3S — CID 58886482

IUPACN-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylmethylamino)ethanesulfonamide
SMILESCC(Oc1nc(-c2ccc(NS(=O)(=O)CCNCC3CC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C24H26ClF2N5O3S/c1-14(21-18(26)8-9-19(27)22(21)25)35-24-23(28)30-13-20(31-24)16-4-6-17(7-5-16)32-36(33,34)11-10-29-12-15-2-3-15/h4-9,13-15,29,32H,2-3,10-12H2,1H3,(H2,28,30)
InChIKeySWCPJNTXETZBOD-UHFFFAOYSA-N
MW538.02 g/mol
LogP4.54
Rot. Bonds11

About N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylmethylamino)ethanesulfonamide

N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylmethylamino)ethanesulfonamide (PubChem CID 58886482) has the molecular formula C24H26ClF2N5O3S and a molecular weight of 538.02 g/mol. Its IUPAC name is N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylmethylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylmethylamino)ethanesulfonamide
PubChem CID58886482
Molecular FormulaC24H26ClF2N5O3S
Molecular Weight538.02 g/mol
Exact Mass537.14
IUPAC NameN-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylmethylamino)ethanesulfonamide
SMILESCC(Oc1nc(-c2ccc(NS(=O)(=O)CCNCC3CC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C24H26ClF2N5O3S/c1-14(21-18(26)8-9-19(27)22(21)25)35-24-23(28)30-13-20(31-24)16-4-6-17(7-5-16)32-36(33,34)11-10-29-12-15-2-3-15/h4-9,13-15,29,32H,2-3,10-12H2,1H3,(H2,28,30)
InChIKeySWCPJNTXETZBOD-UHFFFAOYSA-N
XLogP4.54
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.02
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylmethylamino)ethanesulfonamide?
The IUPAC name of N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylmethylamino)ethanesulfonamide (CID 58886482) is N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylmethylamino)ethanesulfonamide.
What is the SMILES notation for N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylmethylamino)ethanesulfonamide?
The canonical SMILES for N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylmethylamino)ethanesulfonamide is CC(Oc1nc(-c2ccc(NS(=O)(=O)CCNCC3CC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl.
What is the InChIKey of N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylmethylamino)ethanesulfonamide?
The InChIKey is SWCPJNTXETZBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N5O3S/c1-14(21-18(26)8-9-19(27)22(21)25)35-24-23(28)30-13-20(31-24)16-4-6-17(7-5-16)32-36(33,34)11-10-29-12-15-2-3-15/h4-9,13-15,29,32H,2-3,10-12H2,1H3,(H2,28,30).
What are the key properties of N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylmethylamino)ethanesulfonamide?
N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylmethylamino)ethanesulfonamide has a molecular weight of 538.02 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylmethylamino)ethanesulfonamide is sourced from PubChem (CID 58886482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).