5-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline

C22H29N5O5S — CID 2919661

IUPAC5-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCCN1CCOCC1
InChIInChI=1S/C22H29N5O5S/c28-27(29)22-7-6-19(18-21(22)23-8-9-24-14-16-32-17-15-24)25-10-12-26(13-11-25)33(30,31)20-4-2-1-3-5-20/h1-7,18,23H,8-17H2
InChIKeyHXSZGFCROHRMRC-UHFFFAOYSA-N
MW475.57 g/mol
LogP1.85
Rot. Bonds8

About 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline

5-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline (PubChem CID 2919661) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline.

Molecular Properties

Compound Name5-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline
PubChem CID2919661
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Name5-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCCN1CCOCC1
InChIInChI=1S/C22H29N5O5S/c28-27(29)22-7-6-19(18-21(22)23-8-9-24-14-16-32-17-15-24)25-10-12-26(13-11-25)33(30,31)20-4-2-1-3-5-20/h1-7,18,23H,8-17H2
InChIKeyHXSZGFCROHRMRC-UHFFFAOYSA-N
XLogP1.85
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.85
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline (CID 2919661) is 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline.
What is the SMILES notation for 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The canonical SMILES for 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCCN1CCOCC1.
What is the InChIKey of 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The InChIKey is HXSZGFCROHRMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c28-27(29)22-7-6-19(18-21(22)23-8-9-24-14-16-32-17-15-24)25-10-12-26(13-11-25)33(30,31)20-4-2-1-3-5-20/h1-7,18,23H,8-17H2.
What are the key properties of 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline has a molecular weight of 475.57 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline is sourced from PubChem (CID 2919661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).