N-[[4-[[[1-(cyclopropylmethyl)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide

C29H38F2N2O3S — CID 54252790

IUPACN-[[4-[[[1-(cyclopropylmethyl)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
SMILESCOc1cc2c(cc1F)C(CC1CC1)C(NCC1CCC(CNS(=O)(=O)c3ccccc3F)CC1)CC2
InChIInChI=1S/C29H38F2N2O3S/c1-36-28-15-22-12-13-27(24(14-19-6-7-19)23(22)16-26(28)31)32-17-20-8-10-21(11-9-20)18-33-37(34,35)29-5-3-2-4-25(29)30/h2-5,15-16,19-21,24,27,32-33H,6-14,17-18H2,1H3
InChIKeyQXYIWNXILMUWFM-UHFFFAOYSA-N
MW532.70 g/mol
LogP5.55
Rot. Bonds10

About N-[[4-[[[1-(cyclopropylmethyl)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide

N-[[4-[[[1-(cyclopropylmethyl)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide (PubChem CID 54252790) has the molecular formula C29H38F2N2O3S and a molecular weight of 532.70 g/mol. Its IUPAC name is N-[[4-[[[1-(cyclopropylmethyl)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[[[1-(cyclopropylmethyl)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
PubChem CID54252790
Molecular FormulaC29H38F2N2O3S
Molecular Weight532.70 g/mol
Exact Mass532.26
IUPAC NameN-[[4-[[[1-(cyclopropylmethyl)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
SMILESCOc1cc2c(cc1F)C(CC1CC1)C(NCC1CCC(CNS(=O)(=O)c3ccccc3F)CC1)CC2
InChIInChI=1S/C29H38F2N2O3S/c1-36-28-15-22-12-13-27(24(14-19-6-7-19)23(22)16-26(28)31)32-17-20-8-10-21(11-9-20)18-33-37(34,35)29-5-3-2-4-25(29)30/h2-5,15-16,19-21,24,27,32-33H,6-14,17-18H2,1H3
InChIKeyQXYIWNXILMUWFM-UHFFFAOYSA-N
XLogP5.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[4-[[[1-(cyclopropylmethyl)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[1-(cyclopropylmethyl)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[[4-[[[1-(cyclopropylmethyl)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide (CID 54252790) is N-[[4-[[[1-(cyclopropylmethyl)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[4-[[[1-(cyclopropylmethyl)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[[4-[[[1-(cyclopropylmethyl)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide is COc1cc2c(cc1F)C(CC1CC1)C(NCC1CCC(CNS(=O)(=O)c3ccccc3F)CC1)CC2.
What is the InChIKey of N-[[4-[[[1-(cyclopropylmethyl)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
The InChIKey is QXYIWNXILMUWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N2O3S/c1-36-28-15-22-12-13-27(24(14-19-6-7-19)23(22)16-26(28)31)32-17-20-8-10-21(11-9-20)18-33-37(34,35)29-5-3-2-4-25(29)30/h2-5,15-16,19-21,24,27,32-33H,6-14,17-18H2,1H3.
What are the key properties of N-[[4-[[[1-(cyclopropylmethyl)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
N-[[4-[[[1-(cyclopropylmethyl)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide has a molecular weight of 532.70 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[1-(cyclopropylmethyl)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 54252790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).