[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone

C17H23ClN4O5S — CID 34342853

IUPAC[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C17H23ClN4O5S/c18-16-13-14(22(24)25)5-6-15(16)17(23)19-9-11-21(12-10-19)28(26,27)20-7-3-1-2-4-8-20/h5-6,13H,1-4,7-12H2
InChIKeyQYMOZVJPWOKCHB-UHFFFAOYSA-N
MW430.91 g/mol
LogP2.13
Rot. Bonds4

About [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone

[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone (PubChem CID 34342853) has the molecular formula C17H23ClN4O5S and a molecular weight of 430.91 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone
PubChem CID34342853
Molecular FormulaC17H23ClN4O5S
Molecular Weight430.91 g/mol
Exact Mass430.11
IUPAC Name[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C17H23ClN4O5S/c18-16-13-14(22(24)25)5-6-15(16)17(23)19-9-11-21(12-10-19)28(26,27)20-7-3-1-2-4-8-20/h5-6,13H,1-4,7-12H2
InChIKeyQYMOZVJPWOKCHB-UHFFFAOYSA-N
XLogP2.13
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-cyclopentylmethanone
CID 38390813
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid
CID 155098695
(2-chloro-4-nitrophenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779419
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543750
azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
CID 107187053
(3-aminopiperidin-1-yl)-(2-chloro-4-nitrophenyl)methanone;hydrochloride
CID 119378331
4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 37443463
2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide
CID 3752106
2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 134025169

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone (CID 34342853) is [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone?
The InChIKey is QYMOZVJPWOKCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O5S/c18-16-13-14(22(24)25)5-6-15(16)17(23)19-9-11-21(12-10-19)28(26,27)20-7-3-1-2-4-8-20/h5-6,13H,1-4,7-12H2.
What are the key properties of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone?
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone has a molecular weight of 430.91 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone is sourced from PubChem (CID 34342853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).