(E)-N-[(cyclopentylamino)methylsulfonyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

C18H26N2O5S — CID 163212882

IUPAC(E)-N-[(cyclopentylamino)methylsulfonyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NS(=O)(=O)CNC2CCCC2)cc1OC
InChIInChI=1S/C18H26N2O5S/c1-3-25-16-10-8-14(12-17(16)24-2)9-11-18(21)20-26(22,23)13-19-15-6-4-5-7-15/h8-12,15,19H,3-7,13H2,1-2H3,(H,20,21)/b11-9+
InChIKeyKSMCSLWNGXRAJX-PKNBQFBNSA-N
MW382.48 g/mol
LogP2.04
Rot. Bonds9

About (E)-N-[(cyclopentylamino)methylsulfonyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

(E)-N-[(cyclopentylamino)methylsulfonyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 163212882) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is (E)-N-[(cyclopentylamino)methylsulfonyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(cyclopentylamino)methylsulfonyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
PubChem CID163212882
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name(E)-N-[(cyclopentylamino)methylsulfonyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NS(=O)(=O)CNC2CCCC2)cc1OC
InChIInChI=1S/C18H26N2O5S/c1-3-25-16-10-8-14(12-17(16)24-2)9-11-18(21)20-26(22,23)13-19-15-6-4-5-7-15/h8-12,15,19H,3-7,13H2,1-2H3,(H,20,21)/b11-9+
InChIKeyKSMCSLWNGXRAJX-PKNBQFBNSA-N
XLogP2.04
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19171796
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654009
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654012
(E)-N-(4-aminophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 28854464
(E)-N-(2-aminoethyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 82335664
N-butan-2-yl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 2789629
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857517
(E)-N-cyclohexyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201331
(E)-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188929
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
(E)-3-(3-amino-4-methoxyphenyl)-N-cycloheptylprop-2-enamide
CID 39390754

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(cyclopentylamino)methylsulfonyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(cyclopentylamino)methylsulfonyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (CID 163212882) is (E)-N-[(cyclopentylamino)methylsulfonyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(cyclopentylamino)methylsulfonyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(cyclopentylamino)methylsulfonyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)NS(=O)(=O)CNC2CCCC2)cc1OC.
What is the InChIKey of (E)-N-[(cyclopentylamino)methylsulfonyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is KSMCSLWNGXRAJX-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-3-25-16-10-8-14(12-17(16)24-2)9-11-18(21)20-26(22,23)13-19-15-6-4-5-7-15/h8-12,15,19H,3-7,13H2,1-2H3,(H,20,21)/b11-9+.
What are the key properties of (E)-N-[(cyclopentylamino)methylsulfonyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-[(cyclopentylamino)methylsulfonyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 382.48 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(cyclopentylamino)methylsulfonyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 163212882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).