N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoxaline-5-sulfonamide

C25H26F4N4O5S — CID 90419747

IUPACN-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoxaline-5-sulfonamide
SMILESCC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2OC(F)F)CC1
InChIInChI=1S/C25H26F4N4O5S/c1-24(28,29)7-8-25(35)9-13-33(14-10-25)22(34)17-6-5-16(15-19(17)38-23(26)27)32-39(36,37)20-4-2-3-18-21(20)31-12-11-30-18/h2-6,11-12,15,23,32,35H,7-10,13-14H2,1H3
InChIKeyJWVJMPXJMPPZCN-UHFFFAOYSA-N
MW570.57 g/mol
LogP4.43
Rot. Bonds9

About N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoxaline-5-sulfonamide

N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoxaline-5-sulfonamide (PubChem CID 90419747) has the molecular formula C25H26F4N4O5S and a molecular weight of 570.57 g/mol. Its IUPAC name is N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoxaline-5-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoxaline-5-sulfonamide
PubChem CID90419747
Molecular FormulaC25H26F4N4O5S
Molecular Weight570.57 g/mol
Exact Mass570.16
IUPAC NameN-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoxaline-5-sulfonamide
SMILESCC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2OC(F)F)CC1
InChIInChI=1S/C25H26F4N4O5S/c1-24(28,29)7-8-25(35)9-13-33(14-10-25)22(34)17-6-5-16(15-19(17)38-23(26)27)32-39(36,37)20-4-2-3-18-21(20)31-12-11-30-18/h2-6,11-12,15,23,32,35H,7-10,13-14H2,1H3
InChIKeyJWVJMPXJMPPZCN-UHFFFAOYSA-N
XLogP4.43
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.57
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoxaline-5-sulfonamide?
The IUPAC name of N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoxaline-5-sulfonamide (CID 90419747) is N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoxaline-5-sulfonamide.
What is the SMILES notation for N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoxaline-5-sulfonamide?
The canonical SMILES for N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoxaline-5-sulfonamide is CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2OC(F)F)CC1.
What is the InChIKey of N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoxaline-5-sulfonamide?
The InChIKey is JWVJMPXJMPPZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N4O5S/c1-24(28,29)7-8-25(35)9-13-33(14-10-25)22(34)17-6-5-16(15-19(17)38-23(26)27)32-39(36,37)20-4-2-3-18-21(20)31-12-11-30-18/h2-6,11-12,15,23,32,35H,7-10,13-14H2,1H3.
What are the key properties of N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoxaline-5-sulfonamide?
N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoxaline-5-sulfonamide has a molecular weight of 570.57 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoxaline-5-sulfonamide is sourced from PubChem (CID 90419747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).