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

C19H18N2O6S — CID 170463474

IUPACbenzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate
SMILESCS(=O)(=O)c1ccc(C#CCCNC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O6S/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/h2-4,7-8,10-11,13H,6,12,14H2,1H3,(H,20,22)
InChIKeyCFPCAYKYAXYWAF-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.67
Rot. Bonds6

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

benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate (PubChem CID 170463474) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate
PubChem CID170463474
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Namebenzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate
SMILESCS(=O)(=O)c1ccc(C#CCCNC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O6S/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/h2-4,7-8,10-11,13H,6,12,14H2,1H3,(H,20,22)
InChIKeyCFPCAYKYAXYWAF-UHFFFAOYSA-N
XLogP2.67
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.67
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170462961
benzyl N-[4-(5-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463672
benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
CID 170462993
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494973
2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463477
benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170463146
benzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170463203
benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462906
benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate
CID 171856879
benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463237
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate (CID 170463474) is benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]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-ynyl]carbamate?
The InChIKey is CFPCAYKYAXYWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/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/h2-4,7-8,10-11,13H,6,12,14H2,1H3,(H,20,22).
What are the key properties of benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate?
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate has a molecular weight of 402.43 g/mol, XLogP of 2.67, 6 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-ynyl]carbamate is sourced from PubChem (CID 170463474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).