2-[(4S)-4-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-5-oxopentyl]guanidine

C24H37ClF2N6O3S — CID 10674456

IUPAC2-[(4S)-4-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-5-oxopentyl]guanidine
SMILESCC1(C)CNc2c(cc(Cl)cc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC(CC(F)F)CC2)C1
InChIInChI=1S/C24H37ClF2N6O3S/c1-24(2)13-16-11-17(25)12-19(21(16)31-14-24)37(35,36)32-18(4-3-7-30-23(28)29)22(34)33-8-5-15(6-9-33)10-20(26)27/h11-12,15,18,20,31-32H,3-10,13-14H2,1-2H3,(H4,28,29,30)/t18-/m0/s1
InChIKeyAAFRZDWLMMZHGP-SFHVURJKSA-N
MW563.12 g/mol
LogP2.93
Rot. Bonds10

About 2-[(4S)-4-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-5-oxopentyl]guanidine

2-[(4S)-4-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-5-oxopentyl]guanidine (PubChem CID 10674456) has the molecular formula C24H37ClF2N6O3S and a molecular weight of 563.12 g/mol. Its IUPAC name is 2-[(4S)-4-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-5-oxopentyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-4-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-5-oxopentyl]guanidine
PubChem CID10674456
Molecular FormulaC24H37ClF2N6O3S
Molecular Weight563.12 g/mol
Exact Mass562.23
IUPAC Name2-[(4S)-4-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-5-oxopentyl]guanidine
SMILESCC1(C)CNc2c(cc(Cl)cc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC(CC(F)F)CC2)C1
InChIInChI=1S/C24H37ClF2N6O3S/c1-24(2)13-16-11-17(25)12-19(21(16)31-14-24)37(35,36)32-18(4-3-7-30-23(28)29)22(34)33-8-5-15(6-9-33)10-20(26)27/h11-12,15,18,20,31-32H,3-10,13-14H2,1-2H3,(H4,28,29,30)/t18-/m0/s1
InChIKeyAAFRZDWLMMZHGP-SFHVURJKSA-N
XLogP2.93
TPSA142.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.12
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-5-oxopentyl]guanidine?
The IUPAC name of 2-[(4S)-4-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-5-oxopentyl]guanidine (CID 10674456) is 2-[(4S)-4-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-5-oxopentyl]guanidine.
What is the SMILES notation for 2-[(4S)-4-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-5-oxopentyl]guanidine?
The canonical SMILES for 2-[(4S)-4-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-5-oxopentyl]guanidine is CC1(C)CNc2c(cc(Cl)cc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC(CC(F)F)CC2)C1.
What is the InChIKey of 2-[(4S)-4-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-5-oxopentyl]guanidine?
The InChIKey is AAFRZDWLMMZHGP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H37ClF2N6O3S/c1-24(2)13-16-11-17(25)12-19(21(16)31-14-24)37(35,36)32-18(4-3-7-30-23(28)29)22(34)33-8-5-15(6-9-33)10-20(26)27/h11-12,15,18,20,31-32H,3-10,13-14H2,1-2H3,(H4,28,29,30)/t18-/m0/s1.
What are the key properties of 2-[(4S)-4-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-5-oxopentyl]guanidine?
2-[(4S)-4-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-5-oxopentyl]guanidine has a molecular weight of 563.12 g/mol, XLogP of 2.93, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-5-oxopentyl]guanidine is sourced from PubChem (CID 10674456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).