[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone

C21H31N5O5S — CID 16590084

IUPAC[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCN(c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H31N5O5S/c27-21(23-9-5-6-10-23)24-15-13-22(14-16-24)19-8-7-18(17-20(19)26(28)29)32(30,31)25-11-3-1-2-4-12-25/h7-8,17H,1-6,9-16H2
InChIKeyFSFWJTADUHFYIL-UHFFFAOYSA-N
MW465.58 g/mol
LogP2.50
Rot. Bonds4

About [4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone

[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 16590084) has the molecular formula C21H31N5O5S and a molecular weight of 465.58 g/mol. Its IUPAC name is [4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID16590084
Molecular FormulaC21H31N5O5S
Molecular Weight465.58 g/mol
Exact Mass465.20
IUPAC Name[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCN(c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H31N5O5S/c27-21(23-9-5-6-10-23)24-15-13-22(14-16-24)19-8-7-18(17-20(19)26(28)29)32(30,31)25-11-3-1-2-4-12-25/h7-8,17H,1-6,9-16H2
InChIKeyFSFWJTADUHFYIL-UHFFFAOYSA-N
XLogP2.50
TPSA107.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 4796538
1-[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 24661902
(2-fluorophenyl)-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]methanone
CID 24652838
[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55346931
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
CID 4822749
[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol
CID 75455060
1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
CID 18074908
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
CID 41332412
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]benzamide
CID 24587906

Frequently Asked Questions

What is the IUPAC name of [4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone (CID 16590084) is [4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1CCN(c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is FSFWJTADUHFYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O5S/c27-21(23-9-5-6-10-23)24-15-13-22(14-16-24)19-8-7-18(17-20(19)26(28)29)32(30,31)25-11-3-1-2-4-12-25/h7-8,17H,1-6,9-16H2.
What are the key properties of [4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?
[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 465.58 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 16590084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).