1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone

C21H27N3O7S — CID 4816828

IUPAC1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone
SMILESCCCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H27N3O7S/c1-4-7-23-15(2)12-18(16(23)3)20(25)14-31-21-6-5-17(13-19(21)24(26)27)32(28,29)22-8-10-30-11-9-22/h5-6,12-13H,4,7-11,14H2,1-3H3
InChIKeyUGZRYBUKMUDJBR-UHFFFAOYSA-N
MW465.53 g/mol
LogP2.71
Rot. Bonds9

About 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone

1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone (PubChem CID 4816828) has the molecular formula C21H27N3O7S and a molecular weight of 465.53 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone
PubChem CID4816828
Molecular FormulaC21H27N3O7S
Molecular Weight465.53 g/mol
Exact Mass465.16
IUPAC Name1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone
SMILESCCCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H27N3O7S/c1-4-7-23-15(2)12-18(16(23)3)20(25)14-31-21-6-5-17(13-19(21)24(26)27)32(28,29)22-8-10-30-11-9-22/h5-6,12-13H,4,7-11,14H2,1-3H3
InChIKeyUGZRYBUKMUDJBR-UHFFFAOYSA-N
XLogP2.71
TPSA120.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4841764
2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
CID 16771112
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4532273
N-(2,5-dimethylpyrazol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide
CID 24567269
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521123
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5203768
4-[4-(cyclohexylmethoxy)-3-nitrophenyl]sulfonylmorpholine
CID 7229733
4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine
CID 7290604
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]acetamide
CID 7229741
4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine
CID 4261071
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 3361666
4-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 71905324

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone (CID 4816828) is 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone is CCCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone?
The InChIKey is UGZRYBUKMUDJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7S/c1-4-7-23-15(2)12-18(16(23)3)20(25)14-31-21-6-5-17(13-19(21)24(26)27)32(28,29)22-8-10-30-11-9-22/h5-6,12-13H,4,7-11,14H2,1-3H3.
What are the key properties of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone?
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone has a molecular weight of 465.53 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone is sourced from PubChem (CID 4816828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).