N-[4-[2-[[4-(dimethylamino)-6-(methanesulfonamido)quinolin-2-yl]-methylamino]ethyl]phenyl]methanesulfonamide

C22H29N5O4S2 — CID 139719772

IUPACN-[4-[2-[[4-(dimethylamino)-6-(methanesulfonamido)quinolin-2-yl]-methylamino]ethyl]phenyl]methanesulfonamide
SMILESCN(C)c1cc(N(C)CCc2ccc(NS(C)(=O)=O)cc2)nc2ccc(NS(C)(=O)=O)cc12
InChIInChI=1S/C22H29N5O4S2/c1-26(2)21-15-22(23-20-11-10-18(14-19(20)21)25-33(5,30)31)27(3)13-12-16-6-8-17(9-7-16)24-32(4,28)29/h6-11,14-15,24-25H,12-13H2,1-5H3
InChIKeyAISVETSMUGSOSY-UHFFFAOYSA-N
MW491.64 g/mol
LogP2.72
Rot. Bonds9

About N-[4-[2-[[4-(dimethylamino)-6-(methanesulfonamido)quinolin-2-yl]-methylamino]ethyl]phenyl]methanesulfonamide

N-[4-[2-[[4-(dimethylamino)-6-(methanesulfonamido)quinolin-2-yl]-methylamino]ethyl]phenyl]methanesulfonamide (PubChem CID 139719772) has the molecular formula C22H29N5O4S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[4-[2-[[4-(dimethylamino)-6-(methanesulfonamido)quinolin-2-yl]-methylamino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[4-(dimethylamino)-6-(methanesulfonamido)quinolin-2-yl]-methylamino]ethyl]phenyl]methanesulfonamide
PubChem CID139719772
Molecular FormulaC22H29N5O4S2
Molecular Weight491.64 g/mol
Exact Mass491.17
IUPAC NameN-[4-[2-[[4-(dimethylamino)-6-(methanesulfonamido)quinolin-2-yl]-methylamino]ethyl]phenyl]methanesulfonamide
SMILESCN(C)c1cc(N(C)CCc2ccc(NS(C)(=O)=O)cc2)nc2ccc(NS(C)(=O)=O)cc12
InChIInChI=1S/C22H29N5O4S2/c1-26(2)21-15-22(23-20-11-10-18(14-19(20)21)25-33(5,30)31)27(3)13-12-16-6-8-17(9-7-16)24-32(4,28)29/h6-11,14-15,24-25H,12-13H2,1-5H3
InChIKeyAISVETSMUGSOSY-UHFFFAOYSA-N
XLogP2.72
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-(dimethylamino)-6-(methanesulfonamido)quinolin-2-yl]-methylamino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[[4-(dimethylamino)-6-(methanesulfonamido)quinolin-2-yl]-methylamino]ethyl]phenyl]methanesulfonamide (CID 139719772) is N-[4-[2-[[4-(dimethylamino)-6-(methanesulfonamido)quinolin-2-yl]-methylamino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[[4-(dimethylamino)-6-(methanesulfonamido)quinolin-2-yl]-methylamino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[[4-(dimethylamino)-6-(methanesulfonamido)quinolin-2-yl]-methylamino]ethyl]phenyl]methanesulfonamide is CN(C)c1cc(N(C)CCc2ccc(NS(C)(=O)=O)cc2)nc2ccc(NS(C)(=O)=O)cc12.
What is the InChIKey of N-[4-[2-[[4-(dimethylamino)-6-(methanesulfonamido)quinolin-2-yl]-methylamino]ethyl]phenyl]methanesulfonamide?
The InChIKey is AISVETSMUGSOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S2/c1-26(2)21-15-22(23-20-11-10-18(14-19(20)21)25-33(5,30)31)27(3)13-12-16-6-8-17(9-7-16)24-32(4,28)29/h6-11,14-15,24-25H,12-13H2,1-5H3.
What are the key properties of N-[4-[2-[[4-(dimethylamino)-6-(methanesulfonamido)quinolin-2-yl]-methylamino]ethyl]phenyl]methanesulfonamide?
N-[4-[2-[[4-(dimethylamino)-6-(methanesulfonamido)quinolin-2-yl]-methylamino]ethyl]phenyl]methanesulfonamide has a molecular weight of 491.64 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[4-(dimethylamino)-6-(methanesulfonamido)quinolin-2-yl]-methylamino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 139719772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).