4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine

C21H25N3O6S — CID 43001051

IUPAC4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine
SMILESCOc1ccc(C2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H25N3O6S/c1-29-17-6-4-16(5-7-17)19-3-2-10-23(19)20-9-8-18(15-21(20)24(25)26)31(27,28)22-11-13-30-14-12-22/h4-9,15,19H,2-3,10-14H2,1H3
InChIKeySCPNXDVNPMKDEW-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.97
Rot. Bonds6

About 4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine

4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine (PubChem CID 43001051) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine
PubChem CID43001051
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine
SMILESCOc1ccc(C2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H25N3O6S/c1-29-17-6-4-16(5-7-17)19-3-2-10-23(19)20-9-8-18(15-21(20)24(25)26)31(27,28)22-11-13-30-14-12-22/h4-9,15,19H,2-3,10-14H2,1H3
InChIKeySCPNXDVNPMKDEW-UHFFFAOYSA-N
XLogP2.97
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane
CID 86888194
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine
CID 133440475
4-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-nitrophenyl]sulfonylmorpholine
CID 25336238
N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5059307
4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 9110051
4-[3-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenyl]sulfonylmorpholine
CID 25482649
4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine
CID 51335671
(3S)-3-ethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-2-one
CID 96528708
(4-methylpiperidin-1-yl)-[1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanone
CID 16960891
2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]phenol
CID 4811270
1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 9111502

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine (CID 43001051) is 4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine is COc1ccc(C2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine?
The InChIKey is SCPNXDVNPMKDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-29-17-6-4-16(5-7-17)19-3-2-10-23(19)20-9-8-18(15-21(20)24(25)26)31(27,28)22-11-13-30-14-12-22/h4-9,15,19H,2-3,10-14H2,1H3.
What are the key properties of 4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine?
4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine has a molecular weight of 447.51 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine is sourced from PubChem (CID 43001051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).