N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline

C24H32N4O5S — CID 71685553

IUPACN-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
SMILESCOc1ccc(C(CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)N2CCCCC2)cc1
InChIInChI=1S/C24H32N4O5S/c1-33-21-10-7-19(8-11-21)23(26-13-3-2-4-14-26)18-25-22-12-9-20(28(29)30)17-24(22)34(31,32)27-15-5-6-16-27/h7-12,17,23,25H,2-6,13-16,18H2,1H3
InChIKeyAREQXKKVLYDOIL-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.03
Rot. Bonds9

About N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline

N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline (PubChem CID 71685553) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
PubChem CID71685553
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC NameN-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
SMILESCOc1ccc(C(CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)N2CCCCC2)cc1
InChIInChI=1S/C24H32N4O5S/c1-33-21-10-7-19(8-11-21)23(26-13-3-2-4-14-26)18-25-22-12-9-20(28(29)30)17-24(22)34(31,32)27-15-5-6-16-27/h7-12,17,23,25H,2-6,13-16,18H2,1H3
InChIKeyAREQXKKVLYDOIL-UHFFFAOYSA-N
XLogP4.03
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.03
H-Bond Donors ≤ 51
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

2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide
CID 46457579
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 46799901
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone
CID 46797882
2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone
CID 110830116
N-[3-(2-methoxyethoxy)propyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18207941
4-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 25435903
1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine
CID 135002955
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481771
2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline
CID 4086650
N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 41155776
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 43006589

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline (CID 71685553) is N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline is COc1ccc(C(CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)N2CCCCC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is AREQXKKVLYDOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-33-21-10-7-19(8-11-21)23(26-13-3-2-4-14-26)18-25-22-12-9-20(28(29)30)17-24(22)34(31,32)27-15-5-6-16-27/h7-12,17,23,25H,2-6,13-16,18H2,1H3.
What are the key properties of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 488.61 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 71685553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).