naphthalen-2-yl 2-[(S)-(4-methoxyphenyl)-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate

C28H25NO6S — CID 135055280

IUPACnaphthalen-2-yl 2-[(S)-(4-methoxyphenyl)-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate
SMILESC=C(C(=O)Oc1ccc2ccccc2c1)[C@@H](NS(=O)(=O)c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C28H25NO6S/c1-19(28(30)35-25-13-8-20-6-4-5-7-22(20)18-25)27(21-9-11-23(33-2)12-10-21)29-36(31,32)26-16-14-24(34-3)15-17-26/h4-18,27,29H,1H2,2-3H3/t27-/m1/s1
InChIKeyMGLLIGLGOLHMTC-HHHXNRCGSA-N
MW503.58 g/mol
LogP5.04
Rot. Bonds9

About naphthalen-2-yl 2-[(S)-(4-methoxyphenyl)-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate

naphthalen-2-yl 2-[(S)-(4-methoxyphenyl)-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate (PubChem CID 135055280) has the molecular formula C28H25NO6S and a molecular weight of 503.58 g/mol. Its IUPAC name is naphthalen-2-yl 2-[(S)-(4-methoxyphenyl)-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Namenaphthalen-2-yl 2-[(S)-(4-methoxyphenyl)-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate
PubChem CID135055280
Molecular FormulaC28H25NO6S
Molecular Weight503.58 g/mol
Exact Mass503.14
IUPAC Namenaphthalen-2-yl 2-[(S)-(4-methoxyphenyl)-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate
SMILESC=C(C(=O)Oc1ccc2ccccc2c1)[C@@H](NS(=O)(=O)c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C28H25NO6S/c1-19(28(30)35-25-13-8-20-6-4-5-7-22(20)18-25)27(21-9-11-23(33-2)12-10-21)29-36(31,32)26-16-14-24(34-3)15-17-26/h4-18,27,29H,1H2,2-3H3/t27-/m1/s1
InChIKeyMGLLIGLGOLHMTC-HHHXNRCGSA-N
XLogP5.04
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl 2-[(R)-furan-3-yl-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate
CID 102389708
2-[(4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 500044
4-methoxy-N-[(1R,2S)-2-[(4-methoxyphenyl)sulfonylamino]-1,2-dinaphthalen-2-ylethyl]benzenesulfonamide
CID 2794488
phenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
CID 102465480
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064
N-[(S)-(4-methoxyphenyl)-phenylmethyl]naphthalene-2-sulfonamide
CID 1259617
methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate
CID 166436763
ethyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 13360721
ethyl 2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 11089671
2-(naphthalen-2-ylsulfonylamino)-2-phenylacetate
CID 5210543
(2S)-2-(naphthalen-2-ylsulfonylamino)-2-phenylacetamide
CID 51472155
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate
CID 11211463

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 2-[(S)-(4-methoxyphenyl)-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate?
The IUPAC name of naphthalen-2-yl 2-[(S)-(4-methoxyphenyl)-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate (CID 135055280) is naphthalen-2-yl 2-[(S)-(4-methoxyphenyl)-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate.
What is the SMILES notation for naphthalen-2-yl 2-[(S)-(4-methoxyphenyl)-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate?
The canonical SMILES for naphthalen-2-yl 2-[(S)-(4-methoxyphenyl)-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate is C=C(C(=O)Oc1ccc2ccccc2c1)[C@@H](NS(=O)(=O)c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of naphthalen-2-yl 2-[(S)-(4-methoxyphenyl)-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate?
The InChIKey is MGLLIGLGOLHMTC-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H25NO6S/c1-19(28(30)35-25-13-8-20-6-4-5-7-22(20)18-25)27(21-9-11-23(33-2)12-10-21)29-36(31,32)26-16-14-24(34-3)15-17-26/h4-18,27,29H,1H2,2-3H3/t27-/m1/s1.
What are the key properties of naphthalen-2-yl 2-[(S)-(4-methoxyphenyl)-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate?
naphthalen-2-yl 2-[(S)-(4-methoxyphenyl)-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate has a molecular weight of 503.58 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 2-[(S)-(4-methoxyphenyl)-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate is sourced from PubChem (CID 135055280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).