methyl 2-[(4-methylphenyl)sulfonyl-[[3-[(4-methylphenyl)sulfonylmethyl]naphthalen-2-yl]methyl]amino]prop-2-enoate

C30H29NO6S2 — CID 76516738

IUPACmethyl 2-[(4-methylphenyl)sulfonyl-[[3-[(4-methylphenyl)sulfonylmethyl]naphthalen-2-yl]methyl]amino]prop-2-enoate
SMILESC=C(C(=O)OC)N(Cc1cc2ccccc2cc1CS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H29NO6S2/c1-21-9-13-28(14-10-21)38(33,34)20-27-18-25-8-6-5-7-24(25)17-26(27)19-31(23(3)30(32)37-4)39(35,36)29-15-11-22(2)12-16-29/h5-18H,3,19-20H2,1-2,4H3
InChIKeyDOLHGGNGSURCQS-UHFFFAOYSA-N
MW563.70 g/mol
LogP5.31
Rot. Bonds9

About methyl 2-[(4-methylphenyl)sulfonyl-[[3-[(4-methylphenyl)sulfonylmethyl]naphthalen-2-yl]methyl]amino]prop-2-enoate

methyl 2-[(4-methylphenyl)sulfonyl-[[3-[(4-methylphenyl)sulfonylmethyl]naphthalen-2-yl]methyl]amino]prop-2-enoate (PubChem CID 76516738) has the molecular formula C30H29NO6S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonyl-[[3-[(4-methylphenyl)sulfonylmethyl]naphthalen-2-yl]methyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfonyl-[[3-[(4-methylphenyl)sulfonylmethyl]naphthalen-2-yl]methyl]amino]prop-2-enoate
PubChem CID76516738
Molecular FormulaC30H29NO6S2
Molecular Weight563.70 g/mol
Exact Mass563.14
IUPAC Namemethyl 2-[(4-methylphenyl)sulfonyl-[[3-[(4-methylphenyl)sulfonylmethyl]naphthalen-2-yl]methyl]amino]prop-2-enoate
SMILESC=C(C(=O)OC)N(Cc1cc2ccccc2cc1CS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H29NO6S2/c1-21-9-13-28(14-10-21)38(33,34)20-27-18-25-8-6-5-7-24(25)17-26(27)19-31(23(3)30(32)37-4)39(35,36)29-15-11-22(2)12-16-29/h5-18H,3,19-20H2,1-2,4H3
InChIKeyDOLHGGNGSURCQS-UHFFFAOYSA-N
XLogP5.31
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-benzamido-5-methylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate
CID 18612720
methyl 2-[[2-[(2-acetamidoacetyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoate
CID 18612963
methyl 2-[(4-methoxyphenyl)sulfonyl-[[2-(morpholine-4-carbonylamino)phenyl]methyl]amino]prop-2-enoate
CID 56997557
methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
CID 101071338
methyl (E)-2-acetamido-3-[2-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enoate
CID 10883582
methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate
CID 101345783
methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate
CID 25171997
methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate
CID 177422417
N-[3-ethenyl-4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanesulfonamide
CID 68619084
N-[(4-methylphenyl)sulfonylmethyl]naphthalene-2-carboxamide
CID 58811298
2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid
CID 141013012
tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-prop-2-enylphenyl)carbamate
CID 102356550

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfonyl-[[3-[(4-methylphenyl)sulfonylmethyl]naphthalen-2-yl]methyl]amino]prop-2-enoate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfonyl-[[3-[(4-methylphenyl)sulfonylmethyl]naphthalen-2-yl]methyl]amino]prop-2-enoate (CID 76516738) is methyl 2-[(4-methylphenyl)sulfonyl-[[3-[(4-methylphenyl)sulfonylmethyl]naphthalen-2-yl]methyl]amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonyl-[[3-[(4-methylphenyl)sulfonylmethyl]naphthalen-2-yl]methyl]amino]prop-2-enoate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonyl-[[3-[(4-methylphenyl)sulfonylmethyl]naphthalen-2-yl]methyl]amino]prop-2-enoate is C=C(C(=O)OC)N(Cc1cc2ccccc2cc1CS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonyl-[[3-[(4-methylphenyl)sulfonylmethyl]naphthalen-2-yl]methyl]amino]prop-2-enoate?
The InChIKey is DOLHGGNGSURCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6S2/c1-21-9-13-28(14-10-21)38(33,34)20-27-18-25-8-6-5-7-24(25)17-26(27)19-31(23(3)30(32)37-4)39(35,36)29-15-11-22(2)12-16-29/h5-18H,3,19-20H2,1-2,4H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfonyl-[[3-[(4-methylphenyl)sulfonylmethyl]naphthalen-2-yl]methyl]amino]prop-2-enoate?
methyl 2-[(4-methylphenyl)sulfonyl-[[3-[(4-methylphenyl)sulfonylmethyl]naphthalen-2-yl]methyl]amino]prop-2-enoate has a molecular weight of 563.70 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)sulfonyl-[[3-[(4-methylphenyl)sulfonylmethyl]naphthalen-2-yl]methyl]amino]prop-2-enoate is sourced from PubChem (CID 76516738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).