1-fluoro-N-[4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3-(nitromethyl)phenyl]sulfonylcyclohexane-1-carboxamide

C27H33F3N4O5S2 — CID 171543054

IUPAC1-fluoro-N-[4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3-(nitromethyl)phenyl]sulfonylcyclohexane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CC(F)C2)CSc2ccc(F)cc2)c(C[N+](=O)[O-])c1)C1(F)CCCCC1
InChIInChI=1S/C27H33F3N4O5S2/c28-20-4-6-23(7-5-20)40-18-22(10-13-33-16-21(29)17-33)31-25-9-8-24(14-19(25)15-34(36)37)41(38,39)32-26(35)27(30)11-2-1-3-12-27/h4-9,14,21-22,31H,1-3,10-13,15-18H2,(H,32,35)/t22-/m1/s1
InChIKeyWRMIJZXPACJJIF-JOCHJYFZSA-N
MW614.71 g/mol
LogP4.70
Rot. Bonds13

About 1-fluoro-N-[4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3-(nitromethyl)phenyl]sulfonylcyclohexane-1-carboxamide

1-fluoro-N-[4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3-(nitromethyl)phenyl]sulfonylcyclohexane-1-carboxamide (PubChem CID 171543054) has the molecular formula C27H33F3N4O5S2 and a molecular weight of 614.71 g/mol. Its IUPAC name is 1-fluoro-N-[4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3-(nitromethyl)phenyl]sulfonylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-fluoro-N-[4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3-(nitromethyl)phenyl]sulfonylcyclohexane-1-carboxamide
PubChem CID171543054
Molecular FormulaC27H33F3N4O5S2
Molecular Weight614.71 g/mol
Exact Mass614.18
IUPAC Name1-fluoro-N-[4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3-(nitromethyl)phenyl]sulfonylcyclohexane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CC(F)C2)CSc2ccc(F)cc2)c(C[N+](=O)[O-])c1)C1(F)CCCCC1
InChIInChI=1S/C27H33F3N4O5S2/c28-20-4-6-23(7-5-20)40-18-22(10-13-33-16-21(29)17-33)31-25-9-8-24(14-19(25)15-34(36)37)41(38,39)32-26(35)27(30)11-2-1-3-12-27/h4-9,14,21-22,31H,1-3,10-13,15-18H2,(H,32,35)/t22-/m1/s1
InChIKeyWRMIJZXPACJJIF-JOCHJYFZSA-N
XLogP4.70
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.71
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3-(nitromethyl)phenyl]sulfonylcyclohexane-1-carboxamide?
The IUPAC name of 1-fluoro-N-[4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3-(nitromethyl)phenyl]sulfonylcyclohexane-1-carboxamide (CID 171543054) is 1-fluoro-N-[4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3-(nitromethyl)phenyl]sulfonylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-fluoro-N-[4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3-(nitromethyl)phenyl]sulfonylcyclohexane-1-carboxamide?
The canonical SMILES for 1-fluoro-N-[4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3-(nitromethyl)phenyl]sulfonylcyclohexane-1-carboxamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CC(F)C2)CSc2ccc(F)cc2)c(C[N+](=O)[O-])c1)C1(F)CCCCC1.
What is the InChIKey of 1-fluoro-N-[4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3-(nitromethyl)phenyl]sulfonylcyclohexane-1-carboxamide?
The InChIKey is WRMIJZXPACJJIF-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H33F3N4O5S2/c28-20-4-6-23(7-5-20)40-18-22(10-13-33-16-21(29)17-33)31-25-9-8-24(14-19(25)15-34(36)37)41(38,39)32-26(35)27(30)11-2-1-3-12-27/h4-9,14,21-22,31H,1-3,10-13,15-18H2,(H,32,35)/t22-/m1/s1.
What are the key properties of 1-fluoro-N-[4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3-(nitromethyl)phenyl]sulfonylcyclohexane-1-carboxamide?
1-fluoro-N-[4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3-(nitromethyl)phenyl]sulfonylcyclohexane-1-carboxamide has a molecular weight of 614.71 g/mol, XLogP of 4.70, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-[4-[[(2R)-4-(3-fluoroazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3-(nitromethyl)phenyl]sulfonylcyclohexane-1-carboxamide is sourced from PubChem (CID 171543054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).