N-[[4-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)ethylamino]cyclohexyl]methyl]propane-2-sulfonamide

C21H34ClN3O2S — CID 56677043

IUPACN-[[4-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)ethylamino]cyclohexyl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NCCN2CCCc3cc(Cl)ccc32)CC1
InChIInChI=1S/C21H34ClN3O2S/c1-16(2)28(26,27)24-15-17-5-8-20(9-6-17)23-11-13-25-12-3-4-18-14-19(22)7-10-21(18)25/h7,10,14,16-17,20,23-24H,3-6,8-9,11-13,15H2,1-2H3
InChIKeyOVIBOTHGBXEHIG-UHFFFAOYSA-N
MW428.04 g/mol
LogP3.57
Rot. Bonds8

About N-[[4-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)ethylamino]cyclohexyl]methyl]propane-2-sulfonamide

N-[[4-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)ethylamino]cyclohexyl]methyl]propane-2-sulfonamide (PubChem CID 56677043) has the molecular formula C21H34ClN3O2S and a molecular weight of 428.04 g/mol. Its IUPAC name is N-[[4-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)ethylamino]cyclohexyl]methyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)ethylamino]cyclohexyl]methyl]propane-2-sulfonamide
PubChem CID56677043
Molecular FormulaC21H34ClN3O2S
Molecular Weight428.04 g/mol
Exact Mass427.21
IUPAC NameN-[[4-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)ethylamino]cyclohexyl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NCCN2CCCc3cc(Cl)ccc32)CC1
InChIInChI=1S/C21H34ClN3O2S/c1-16(2)28(26,27)24-15-17-5-8-20(9-6-17)23-11-13-25-12-3-4-18-14-19(22)7-10-21(18)25/h7,10,14,16-17,20,23-24H,3-6,8-9,11-13,15H2,1-2H3
InChIKeyOVIBOTHGBXEHIG-UHFFFAOYSA-N
XLogP3.57
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.04
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)ethylamino]cyclohexyl]methyl]propane-2-sulfonamide?
The IUPAC name of N-[[4-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)ethylamino]cyclohexyl]methyl]propane-2-sulfonamide (CID 56677043) is N-[[4-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)ethylamino]cyclohexyl]methyl]propane-2-sulfonamide.
What is the SMILES notation for N-[[4-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)ethylamino]cyclohexyl]methyl]propane-2-sulfonamide?
The canonical SMILES for N-[[4-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)ethylamino]cyclohexyl]methyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCC1CCC(NCCN2CCCc3cc(Cl)ccc32)CC1.
What is the InChIKey of N-[[4-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)ethylamino]cyclohexyl]methyl]propane-2-sulfonamide?
The InChIKey is OVIBOTHGBXEHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN3O2S/c1-16(2)28(26,27)24-15-17-5-8-20(9-6-17)23-11-13-25-12-3-4-18-14-19(22)7-10-21(18)25/h7,10,14,16-17,20,23-24H,3-6,8-9,11-13,15H2,1-2H3.
What are the key properties of N-[[4-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)ethylamino]cyclohexyl]methyl]propane-2-sulfonamide?
N-[[4-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)ethylamino]cyclohexyl]methyl]propane-2-sulfonamide has a molecular weight of 428.04 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)ethylamino]cyclohexyl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 56677043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).