N-[4-[3-[2-(3-chlorophenyl)ethyl-(cyclopropylmethyl)amino]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide

C23H31ClN2O4S — CID 169274979

IUPACN-[4-[3-[2-(3-chlorophenyl)ethyl-(cyclopropylmethyl)amino]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(OCC(O)CN(CCc2cccc(Cl)c2)CC2CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C23H31ClN2O4S/c1-25(31(2,28)29)21-8-10-23(11-9-21)30-17-22(27)16-26(15-19-6-7-19)13-12-18-4-3-5-20(24)14-18/h3-5,8-11,14,19,22,27H,6-7,12-13,15-17H2,1-2H3
InChIKeySPOXEPSCIJRPRW-UHFFFAOYSA-N
MW467.03 g/mol
LogP3.43
Rot. Bonds12

About N-[4-[3-[2-(3-chlorophenyl)ethyl-(cyclopropylmethyl)amino]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide

N-[4-[3-[2-(3-chlorophenyl)ethyl-(cyclopropylmethyl)amino]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide (PubChem CID 169274979) has the molecular formula C23H31ClN2O4S and a molecular weight of 467.03 g/mol. Its IUPAC name is N-[4-[3-[2-(3-chlorophenyl)ethyl-(cyclopropylmethyl)amino]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[2-(3-chlorophenyl)ethyl-(cyclopropylmethyl)amino]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide
PubChem CID169274979
Molecular FormulaC23H31ClN2O4S
Molecular Weight467.03 g/mol
Exact Mass466.17
IUPAC NameN-[4-[3-[2-(3-chlorophenyl)ethyl-(cyclopropylmethyl)amino]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(OCC(O)CN(CCc2cccc(Cl)c2)CC2CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C23H31ClN2O4S/c1-25(31(2,28)29)21-8-10-23(11-9-21)30-17-22(27)16-26(15-19-6-7-19)13-12-18-4-3-5-20(24)14-18/h3-5,8-11,14,19,22,27H,6-7,12-13,15-17H2,1-2H3
InChIKeySPOXEPSCIJRPRW-UHFFFAOYSA-N
XLogP3.43
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.03
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfonamide
CID 164906468
N-[4-[(2R)-3-[2-(3-chlorophenyl)morpholin-4-yl]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide
CID 164906477
(2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 42384487
1-(4-aminophenoxy)-3-[cyclopropylmethyl(methyl)amino]propan-2-ol
CID 54884486
N-[4-[3-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]amino]propoxy]phenyl]-N-methylmethanesulfonamide
CID 172620566
(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol
CID 67905868
1-[cyclopropylmethyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 78782947
3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 54884113
3-N-[(3-chlorophenyl)methyl]-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 143406224
(2S)-1-(4-chlorophenoxy)-3-[2-methoxyethyl-[(3-methoxyphenyl)methyl]amino]propan-2-ol
CID 93162860
N-[(3-chlorophenyl)methyl]-N-(piperidin-4-ylmethyl)propan-1-amine
CID 79715336
(2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol
CID 93161416

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-(3-chlorophenyl)ethyl-(cyclopropylmethyl)amino]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-[3-[2-(3-chlorophenyl)ethyl-(cyclopropylmethyl)amino]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide (CID 169274979) is N-[4-[3-[2-(3-chlorophenyl)ethyl-(cyclopropylmethyl)amino]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-[3-[2-(3-chlorophenyl)ethyl-(cyclopropylmethyl)amino]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-[3-[2-(3-chlorophenyl)ethyl-(cyclopropylmethyl)amino]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide is CN(c1ccc(OCC(O)CN(CCc2cccc(Cl)c2)CC2CC2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[3-[2-(3-chlorophenyl)ethyl-(cyclopropylmethyl)amino]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide?
The InChIKey is SPOXEPSCIJRPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O4S/c1-25(31(2,28)29)21-8-10-23(11-9-21)30-17-22(27)16-26(15-19-6-7-19)13-12-18-4-3-5-20(24)14-18/h3-5,8-11,14,19,22,27H,6-7,12-13,15-17H2,1-2H3.
What are the key properties of N-[4-[3-[2-(3-chlorophenyl)ethyl-(cyclopropylmethyl)amino]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide?
N-[4-[3-[2-(3-chlorophenyl)ethyl-(cyclopropylmethyl)amino]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide has a molecular weight of 467.03 g/mol, XLogP of 3.43, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-(3-chlorophenyl)ethyl-(cyclopropylmethyl)amino]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 169274979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).