[1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C24H27ClN4O7S — CID 4852873

IUPAC[1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H27ClN4O7S/c1-36-22-9-8-20(15-21(22)29(32)33)37(34,35)28-13-11-26(12-14-28)24(31)18-3-2-10-27(16-18)23(30)17-4-6-19(25)7-5-17/h4-9,15,18H,2-3,10-14,16H2,1H3
InChIKeyOVNVXIXYMBUZMM-UHFFFAOYSA-N
MW551.02 g/mol
LogP2.64
Rot. Bonds6

About [1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone

[1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 4852873) has the molecular formula C24H27ClN4O7S and a molecular weight of 551.02 g/mol. Its IUPAC name is [1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID4852873
Molecular FormulaC24H27ClN4O7S
Molecular Weight551.02 g/mol
Exact Mass550.13
IUPAC Name[1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H27ClN4O7S/c1-36-22-9-8-20(15-21(22)29(32)33)37(34,35)28-13-11-26(12-14-28)24(31)18-3-2-10-27(16-18)23(30)17-4-6-19(25)7-5-17/h4-9,15,18H,2-3,10-14,16H2,1H3
InChIKeyOVNVXIXYMBUZMM-UHFFFAOYSA-N
XLogP2.64
TPSA130.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 52.64
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-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55882956
(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785808
[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone
CID 43062166
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 7368559
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
[4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785714
1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
CID 43066217
(4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 25479814
[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797098
[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 2983595
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 4852873) is [1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is OVNVXIXYMBUZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O7S/c1-36-22-9-8-20(15-21(22)29(32)33)37(34,35)28-13-11-26(12-14-28)24(31)18-3-2-10-27(16-18)23(30)17-4-6-19(25)7-5-17/h4-9,15,18H,2-3,10-14,16H2,1H3.
What are the key properties of [1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
[1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 551.02 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 4852873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).