2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitro-1-benzofuran-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate

C27H27N3O9S — CID 87963282

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitro-1-benzofuran-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)c(CCOS(C)(=O)=O)c2ccccc12
InChIInChI=1S/C27H27N3O9S/c1-27(2,3)39-26(32)29-22-15-21(20(11-12-37-40(4,35)36)18-7-5-6-8-19(18)22)28-25(31)24-14-16-13-17(30(33)34)9-10-23(16)38-24/h5-10,13-15H,11-12H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyVAPWYPXVAUCZDH-UHFFFAOYSA-N
MW569.59 g/mol
LogP5.61
Rot. Bonds8

About 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitro-1-benzofuran-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate

2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitro-1-benzofuran-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate (PubChem CID 87963282) has the molecular formula C27H27N3O9S and a molecular weight of 569.59 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitro-1-benzofuran-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitro-1-benzofuran-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate
PubChem CID87963282
Molecular FormulaC27H27N3O9S
Molecular Weight569.59 g/mol
Exact Mass569.15
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitro-1-benzofuran-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)c(CCOS(C)(=O)=O)c2ccccc12
InChIInChI=1S/C27H27N3O9S/c1-27(2,3)39-26(32)29-22-15-21(20(11-12-37-40(4,35)36)18-7-5-6-8-19(18)22)28-25(31)24-14-16-13-17(30(33)34)9-10-23(16)38-24/h5-10,13-15H,11-12H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyVAPWYPXVAUCZDH-UHFFFAOYSA-N
XLogP5.61
TPSA167.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(5-amino-1-benzofuran-2-carbonyl)amino]-4-(2-chloroethyl)naphthalen-1-yl]carbamate
CID 70036797
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate
CID 11394714
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
[2-imino-2-(5-nitro-1-benzofuran-2-yl)ethyl] methanesulfonate
CID 22301861
tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate
CID 163942519
tert-butyl N-[2-[[5-(methylsulfonimidoyl)-1-benzofuran-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 168792685
tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate
CID 155691162
2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl methanesulfonate
CID 139896423
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
benzyl 5-nitro-1-benzofuran-2-carboxylate
CID 77230405
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitro-1-benzofuran-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitro-1-benzofuran-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate (CID 87963282) is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitro-1-benzofuran-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitro-1-benzofuran-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitro-1-benzofuran-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate is CC(C)(C)OC(=O)Nc1cc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)c(CCOS(C)(=O)=O)c2ccccc12.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitro-1-benzofuran-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate?
The InChIKey is VAPWYPXVAUCZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O9S/c1-27(2,3)39-26(32)29-22-15-21(20(11-12-37-40(4,35)36)18-7-5-6-8-19(18)22)28-25(31)24-14-16-13-17(30(33)34)9-10-23(16)38-24/h5-10,13-15H,11-12H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitro-1-benzofuran-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate?
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitro-1-benzofuran-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate has a molecular weight of 569.59 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitro-1-benzofuran-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 87963282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).