(3E)-3-benzylidene-N-[butyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide

C23H31N3O5S — CID 2314524

IUPAC(3E)-3-benzylidene-N-[butyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide
SMILESCCCCN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O5S/c1-3-4-12-26(32(2,29)30)23(28)24-22(27)20-11-10-19(17-18-8-6-5-7-9-18)21(20)25-13-15-31-16-14-25/h5-9,17H,3-4,10-16H2,1-2H3,(H,24,27,28)/b19-17+
InChIKeyPPGZGNHYRWAIFO-HTXNQAPBSA-N
MW461.58 g/mol
LogP2.75
Rot. Bonds7

About (3E)-3-benzylidene-N-[butyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide

(3E)-3-benzylidene-N-[butyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide (PubChem CID 2314524) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is (3E)-3-benzylidene-N-[butyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide.

Molecular Properties

Compound Name(3E)-3-benzylidene-N-[butyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide
PubChem CID2314524
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name(3E)-3-benzylidene-N-[butyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide
SMILESCCCCN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O5S/c1-3-4-12-26(32(2,29)30)23(28)24-22(27)20-11-10-19(17-18-8-6-5-7-9-18)21(20)25-13-15-31-16-14-25/h5-9,17H,3-4,10-16H2,1-2H3,(H,24,27,28)/b19-17+
InChIKeyPPGZGNHYRWAIFO-HTXNQAPBSA-N
XLogP2.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-N-[butyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide?
The IUPAC name of (3E)-3-benzylidene-N-[butyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide (CID 2314524) is (3E)-3-benzylidene-N-[butyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide.
What is the SMILES notation for (3E)-3-benzylidene-N-[butyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide?
The canonical SMILES for (3E)-3-benzylidene-N-[butyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide is CCCCN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O.
What is the InChIKey of (3E)-3-benzylidene-N-[butyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide?
The InChIKey is PPGZGNHYRWAIFO-HTXNQAPBSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-3-4-12-26(32(2,29)30)23(28)24-22(27)20-11-10-19(17-18-8-6-5-7-9-18)21(20)25-13-15-31-16-14-25/h5-9,17H,3-4,10-16H2,1-2H3,(H,24,27,28)/b19-17+.
What are the key properties of (3E)-3-benzylidene-N-[butyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide?
(3E)-3-benzylidene-N-[butyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide has a molecular weight of 461.58 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-N-[butyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide is sourced from PubChem (CID 2314524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).