benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate

C19H20N2O6S — CID 170494973

IUPACbenzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate
SMILESCS(=O)(=O)c1ccc(C=CCCNC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O6S/c1-28(25,26)17-11-10-16(18(13-17)21(23)24)9-5-6-12-20-19(22)27-14-15-7-3-2-4-8-15/h2-5,7-11,13H,6,12,14H2,1H3,(H,20,22)
InChIKeyRXCMDJUKKTXGRF-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.33
Rot. Bonds8

About benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate

benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate (PubChem CID 170494973) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate
PubChem CID170494973
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Namebenzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate
SMILESCS(=O)(=O)c1ccc(C=CCCNC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O6S/c1-28(25,26)17-11-10-16(18(13-17)21(23)24)9-5-6-12-20-19(22)27-14-15-7-3-2-4-8-15/h2-5,7-11,13H,6,12,14H2,1H3,(H,20,22)
InChIKeyRXCMDJUKKTXGRF-UHFFFAOYSA-N
XLogP3.33
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(4-methyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494494
benzyl N-[4-(2-methyl-3-nitrophenyl)but-3-enyl]carbamate
CID 170494497
benzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate
CID 170494685
benzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate
CID 170494653
methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate
CID 170495022
benzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494640
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463474
benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate
CID 170494454
benzyl N-[3-(4-hydroxy-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472086
benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494455
benzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472031
methyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate
CID 169472544

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate (CID 170494973) is benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate is CS(=O)(=O)c1ccc(C=CCCNC(=O)OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate?
The InChIKey is RXCMDJUKKTXGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-28(25,26)17-11-10-16(18(13-17)21(23)24)9-5-6-12-20-19(22)27-14-15-7-3-2-4-8-15/h2-5,7-11,13H,6,12,14H2,1H3,(H,20,22).
What are the key properties of benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate?
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate has a molecular weight of 404.44 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170494973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).