N-[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)methanesulfonamide

C20H31N3O5S — CID 164640906

IUPACN-[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
SMILESCOc1ccc(C(=O)N2CC[C@H](N(CCN3CCOCC3)S(C)(=O)=O)C2)c(C)c1
InChIInChI=1S/C20H31N3O5S/c1-16-14-18(27-2)4-5-19(16)20(24)22-7-6-17(15-22)23(29(3,25)26)9-8-21-10-12-28-13-11-21/h4-5,14,17H,6-13,15H2,1-3H3/t17-/m0/s1
InChIKeyIAROTGLCKJXIHS-KRWDZBQOSA-N
MW425.55 g/mol
LogP0.81
Rot. Bonds7

About N-[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)methanesulfonamide

N-[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)methanesulfonamide (PubChem CID 164640906) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
PubChem CID164640906
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC NameN-[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
SMILESCOc1ccc(C(=O)N2CC[C@H](N(CCN3CCOCC3)S(C)(=O)=O)C2)c(C)c1
InChIInChI=1S/C20H31N3O5S/c1-16-14-18(27-2)4-5-19(16)20(24)22-7-6-17(15-22)23(29(3,25)26)9-8-21-10-12-28-13-11-21/h4-5,14,17H,6-13,15H2,1-3H3/t17-/m0/s1
InChIKeyIAROTGLCKJXIHS-KRWDZBQOSA-N
XLogP0.81
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-[1-(4-methoxy-2-methylbenzoyl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 91906166
[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 111561506
2,4-dimethoxy-N-(2-morpholin-4-ylethyl)-N-(oxan-4-yl)benzamide
CID 90607312
4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95870038
4-[[(3R)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95870039
[4-(1-hydroxyethyl)piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 111463007
(4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154890132
[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 97268476
methyl 4-[2-morpholin-4-ylethyl(oxan-4-yl)sulfamoyl]benzoate
CID 90607533
[4-(6-hydroxyhexyl)-1,4-diazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 134701383
5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4757739
5-(4-fluorophenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4757692

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?
The IUPAC name of N-[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)methanesulfonamide (CID 164640906) is N-[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)methanesulfonamide.
What is the SMILES notation for N-[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?
The canonical SMILES for N-[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)methanesulfonamide is COc1ccc(C(=O)N2CC[C@H](N(CCN3CCOCC3)S(C)(=O)=O)C2)c(C)c1.
What is the InChIKey of N-[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?
The InChIKey is IAROTGLCKJXIHS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-16-14-18(27-2)4-5-19(16)20(24)22-7-6-17(15-22)23(29(3,25)26)9-8-21-10-12-28-13-11-21/h4-5,14,17H,6-13,15H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?
N-[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)methanesulfonamide has a molecular weight of 425.55 g/mol, XLogP of 0.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)methanesulfonamide is sourced from PubChem (CID 164640906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).