4-(4-acetylpiperazin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]-3-nitrobenzenesulfonamide

C20H33N5O5S — CID 4841405

IUPAC4-(4-acetylpiperazin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]-3-nitrobenzenesulfonamide
SMILESCC(=O)N1CCN(c2ccc(S(=O)(=O)NCCN(C(C)C)C(C)C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H33N5O5S/c1-15(2)24(16(3)4)9-8-21-31(29,30)18-6-7-19(20(14-18)25(27)28)23-12-10-22(11-13-23)17(5)26/h6-7,14-16,21H,8-13H2,1-5H3
InChIKeyVTSSWWZCXDPWCH-UHFFFAOYSA-N
MW455.58 g/mol
LogP1.66
Rot. Bonds9

About 4-(4-acetylpiperazin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]-3-nitrobenzenesulfonamide

4-(4-acetylpiperazin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]-3-nitrobenzenesulfonamide (PubChem CID 4841405) has the molecular formula C20H33N5O5S and a molecular weight of 455.58 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]-3-nitrobenzenesulfonamide
PubChem CID4841405
Molecular FormulaC20H33N5O5S
Molecular Weight455.58 g/mol
Exact Mass455.22
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]-3-nitrobenzenesulfonamide
SMILESCC(=O)N1CCN(c2ccc(S(=O)(=O)NCCN(C(C)C)C(C)C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H33N5O5S/c1-15(2)24(16(3)4)9-8-21-31(29,30)18-6-7-19(20(14-18)25(27)28)23-12-10-22(11-13-23)17(5)26/h6-7,14-16,21H,8-13H2,1-5H3
InChIKeyVTSSWWZCXDPWCH-UHFFFAOYSA-N
XLogP1.66
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 51.66
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

3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide
CID 3092847
4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
Oryzalin metabolite OR-4
CID 139594459
3-Nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonohydrazide
CID 2865744
1-[4-(2-Nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone
CID 4544760
N-methyl-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 4780147
1-[4-(4-Methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 4780638
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 4841397
N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide
CID 2883755
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
4-Ethylamino-3-nitro-benzenesulfonamide
CID 3118067
CB29 (derivative 14)
CID 28020013

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]-3-nitrobenzenesulfonamide (CID 4841405) is 4-(4-acetylpiperazin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]-3-nitrobenzenesulfonamide is CC(=O)N1CCN(c2ccc(S(=O)(=O)NCCN(C(C)C)C(C)C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is VTSSWWZCXDPWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O5S/c1-15(2)24(16(3)4)9-8-21-31(29,30)18-6-7-19(20(14-18)25(27)28)23-12-10-22(11-13-23)17(5)26/h6-7,14-16,21H,8-13H2,1-5H3.
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]-3-nitrobenzenesulfonamide?
4-(4-acetylpiperazin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 455.58 g/mol, XLogP of 1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4841405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).