N-[3-[(1S)-1-[[4-(cyanomethyl)phenyl]methylamino]ethyl]phenyl]methanesulfonamide

C18H21N3O2S — CID 100638212

IUPACN-[3-[(1S)-1-[[4-(cyanomethyl)phenyl]methylamino]ethyl]phenyl]methanesulfonamide
SMILESC[C@H](NCc1ccc(CC#N)cc1)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C18H21N3O2S/c1-14(17-4-3-5-18(12-17)21-24(2,22)23)20-13-16-8-6-15(7-9-16)10-11-19/h3-9,12,14,20-21H,10,13H2,1-2H3/t14-/m0/s1
InChIKeyRWQYSGRANIEHRT-AWEZNQCLSA-N
MW343.45 g/mol
LogP2.97
Rot. Bonds7

About N-[3-[(1S)-1-[[4-(cyanomethyl)phenyl]methylamino]ethyl]phenyl]methanesulfonamide

N-[3-[(1S)-1-[[4-(cyanomethyl)phenyl]methylamino]ethyl]phenyl]methanesulfonamide (PubChem CID 100638212) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[3-[(1S)-1-[[4-(cyanomethyl)phenyl]methylamino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-[[4-(cyanomethyl)phenyl]methylamino]ethyl]phenyl]methanesulfonamide
PubChem CID100638212
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-[3-[(1S)-1-[[4-(cyanomethyl)phenyl]methylamino]ethyl]phenyl]methanesulfonamide
SMILESC[C@H](NCc1ccc(CC#N)cc1)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C18H21N3O2S/c1-14(17-4-3-5-18(12-17)21-24(2,22)23)20-13-16-8-6-15(7-9-16)10-11-19/h3-9,12,14,20-21H,10,13H2,1-2H3/t14-/m0/s1
InChIKeyRWQYSGRANIEHRT-AWEZNQCLSA-N
XLogP2.97
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-[3-(4-fluorophenyl)prop-2-ynylamino]ethyl]phenyl]methanesulfonamide
CID 86803479
2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 9043636
2-[1-[3-(methanesulfonamido)phenyl]ethylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 75455956
N-[3-[(1S)-1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylamino]ethyl]phenyl]methanesulfonamide
CID 99576730
molecular hydrogen;N-(3-propan-2-ylphenyl)methanesulfonamide
CID 171098076
N-[3-[1-(3-hydroxyphenyl)ethylamino]phenyl]methanesulfonamide
CID 43109245
4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81364333
N-[3-(1-aminoethyl)phenyl]methanesulfonamide;hydrochloride
CID 42941938
N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 55666139
N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide
CID 117355560
N-[3-(1-phenylethylamino)phenyl]methanesulfonamide
CID 43208081
N-[3-[1-(propylamino)ethyl]phenyl]ethanesulfonamide
CID 43508153

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[[4-(cyanomethyl)phenyl]methylamino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1S)-1-[[4-(cyanomethyl)phenyl]methylamino]ethyl]phenyl]methanesulfonamide (CID 100638212) is N-[3-[(1S)-1-[[4-(cyanomethyl)phenyl]methylamino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1S)-1-[[4-(cyanomethyl)phenyl]methylamino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1S)-1-[[4-(cyanomethyl)phenyl]methylamino]ethyl]phenyl]methanesulfonamide is C[C@H](NCc1ccc(CC#N)cc1)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(1S)-1-[[4-(cyanomethyl)phenyl]methylamino]ethyl]phenyl]methanesulfonamide?
The InChIKey is RWQYSGRANIEHRT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-14(17-4-3-5-18(12-17)21-24(2,22)23)20-13-16-8-6-15(7-9-16)10-11-19/h3-9,12,14,20-21H,10,13H2,1-2H3/t14-/m0/s1.
What are the key properties of N-[3-[(1S)-1-[[4-(cyanomethyl)phenyl]methylamino]ethyl]phenyl]methanesulfonamide?
N-[3-[(1S)-1-[[4-(cyanomethyl)phenyl]methylamino]ethyl]phenyl]methanesulfonamide has a molecular weight of 343.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-[[4-(cyanomethyl)phenyl]methylamino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 100638212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).