tert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate

C25H27N3O6S — CID 140652369

IUPACtert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(S(=O)(=O)c3ccccc3)c([N+](=O)[O-])c3ccccc23)CC1
InChIInChI=1S/C25H27N3O6S/c1-25(2,3)34-24(29)27-15-13-26(14-16-27)21-17-22(35(32,33)18-9-5-4-6-10-18)23(28(30)31)20-12-8-7-11-19(20)21/h4-12,17H,13-16H2,1-3H3
InChIKeyKZMXPDSUYUPIFQ-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.64
Rot. Bonds4

About tert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate

tert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate (PubChem CID 140652369) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is tert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate
PubChem CID140652369
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Nametert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(S(=O)(=O)c3ccccc3)c([N+](=O)[O-])c3ccccc23)CC1
InChIInChI=1S/C25H27N3O6S/c1-25(2,3)34-24(29)27-15-13-26(14-16-27)21-17-22(35(32,33)18-9-5-4-6-10-18)23(28(30)31)20-12-8-7-11-19(20)21/h4-12,17H,13-16H2,1-3H3
InChIKeyKZMXPDSUYUPIFQ-UHFFFAOYSA-N
XLogP4.64
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.64
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

tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate
CID 169178020
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CID 161252415
tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate
CID 168515233
1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline
CID 161307222
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate
CID 130367120
tert-butyl 4-[4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]naphthalen-1-yl]piperazine-1-carboxylate
CID 130377936
tert-butyl 4-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]naphthalen-1-yl]piperazine-1-carboxylate
CID 141414164
tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
CID 67625337

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate (CID 140652369) is tert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(S(=O)(=O)c3ccccc3)c([N+](=O)[O-])c3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate?
The InChIKey is KZMXPDSUYUPIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-25(2,3)34-24(29)27-15-13-26(14-16-27)21-17-22(35(32,33)18-9-5-4-6-10-18)23(28(30)31)20-12-8-7-11-19(20)21/h4-12,17H,13-16H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 140652369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).