N-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide

C17H26N4O7S3 — CID 55363982

IUPACN-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H26N4O7S3/c1-3-30(25,26)18-16(7-12-29-2)17(22)19-8-10-20(11-9-19)31(27,28)15-6-4-5-14(13-15)21(23)24/h4-6,13,16,18H,3,7-12H2,1-2H3
InChIKeyCIOVMOPVHCIVOG-UHFFFAOYSA-N
MW494.62 g/mol
LogP0.49
Rot. Bonds10

About N-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide

N-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide (PubChem CID 55363982) has the molecular formula C17H26N4O7S3 and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide
PubChem CID55363982
Molecular FormulaC17H26N4O7S3
Molecular Weight494.62 g/mol
Exact Mass494.10
IUPAC NameN-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H26N4O7S3/c1-3-30(25,26)18-16(7-12-29-2)17(22)19-8-10-20(11-9-19)31(27,28)15-6-4-5-14(13-15)21(23)24/h4-6,13,16,18H,3,7-12H2,1-2H3
InChIKeyCIOVMOPVHCIVOG-UHFFFAOYSA-N
XLogP0.49
TPSA147.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 50.49
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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Related Compounds

2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55921436
2-ethoxy-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55691172
(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265525
(2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid
CID 29043830
[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 22108152
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262570
[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262573
N-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 30863336
2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 42997960
N-[4-methylsulfanyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]ethanesulfonamide
CID 55513680

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide?
The IUPAC name of N-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide (CID 55363982) is N-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide?
The canonical SMILES for N-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide is CCS(=O)(=O)NC(CCSC)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide?
The InChIKey is CIOVMOPVHCIVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O7S3/c1-3-30(25,26)18-16(7-12-29-2)17(22)19-8-10-20(11-9-19)31(27,28)15-6-4-5-14(13-15)21(23)24/h4-6,13,16,18H,3,7-12H2,1-2H3.
What are the key properties of N-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide?
N-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide has a molecular weight of 494.62 g/mol, XLogP of 0.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide is sourced from PubChem (CID 55363982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).