tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate

C15H20N2O6S — CID 169468428

IUPACtert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O6S/c1-15(2,3)23-14(18)16-9-5-6-11-7-8-12(24(4,21)22)10-13(11)17(19)20/h5-8,10H,9H2,1-4H3,(H,16,18)
InChIKeyKMXDBCJTQLBBMM-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.54
Rot. Bonds5

About tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate

tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate (PubChem CID 169468428) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
PubChem CID169468428
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Nametert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O6S/c1-15(2,3)23-14(18)16-9-5-6-11-7-8-12(24(4,21)22)10-13(11)17(19)20/h5-8,10H,9H2,1-4H3,(H,16,18)
InChIKeyKMXDBCJTQLBBMM-UHFFFAOYSA-N
XLogP2.54
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468181
9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169470486
1-(3-bromoprop-1-enyl)-4-methylsulfonyl-2-nitrobenzene
CID 169476352
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494973
methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate
CID 169468477
4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol
CID 170479254
tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate
CID 169468109
tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491397
tert-butyl N-[3-(2-amino-3-methyl-5-nitrophenyl)prop-2-enyl]carbamate
CID 169468106
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid
CID 169468610
tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate
CID 131999827
tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate
CID 169468710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate (CID 169468428) is tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate?
The InChIKey is KMXDBCJTQLBBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-15(2,3)23-14(18)16-9-5-6-11-7-8-12(24(4,21)22)10-13(11)17(19)20/h5-8,10H,9H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate has a molecular weight of 356.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169468428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).