N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

C23H32N4O6S — CID 39996083

IUPACN-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)N2CCOCC2)cc1OC
InChIInChI=1S/C23H32N4O6S/c1-31-21-6-5-17(13-22(21)32-2)20(26-9-11-33-12-10-26)16-25-23(28)19-14-18(15-24-19)34(29,30)27-7-3-4-8-27/h5-6,13-15,20,24H,3-4,7-12,16H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyNULBFSQDNJUNOS-HXUWFJFHSA-N
MW492.60 g/mol
LogP1.62
Rot. Bonds9

About N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 39996083) has the molecular formula C23H32N4O6S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID39996083
Molecular FormulaC23H32N4O6S
Molecular Weight492.60 g/mol
Exact Mass492.20
IUPAC NameN-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)N2CCOCC2)cc1OC
InChIInChI=1S/C23H32N4O6S/c1-31-21-6-5-17(13-22(21)32-2)20(26-9-11-33-12-10-26)16-25-23(28)19-14-18(15-24-19)34(29,30)27-7-3-4-8-27/h5-6,13-15,20,24H,3-4,7-12,16H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyNULBFSQDNJUNOS-HXUWFJFHSA-N
XLogP1.62
TPSA113.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylbenzamide
CID 25484973
N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 31404566
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2,2,2-trifluoroacetamide
CID 52536756
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24646979
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-(1H-indol-3-yl)acetamide
CID 46517704
3-amino-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]benzamide
CID 119830154
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 29360681
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 110933783
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-(2-methylphenyl)acetamide
CID 51200983
2-chloro-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]pyridine-4-carboxamide
CID 46525244
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 39110513
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]piperidine-2-carboxamide
CID 119830138

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 39996083) is N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)N2CCOCC2)cc1OC.
What is the InChIKey of N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is NULBFSQDNJUNOS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H32N4O6S/c1-31-21-6-5-17(13-22(21)32-2)20(26-9-11-33-12-10-26)16-25-23(28)19-14-18(15-24-19)34(29,30)27-7-3-4-8-27/h5-6,13-15,20,24H,3-4,7-12,16H2,1-2H3,(H,25,28)/t20-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 39996083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).