(4S)-N-(1-cyclopropylcyclopentyl)-4-(3,4-dichlorophenyl)-4-(methylsulfonylmethyl)hept-6-enamide

C23H31Cl2NO3S — CID 59961914

IUPAC(4S)-N-(1-cyclopropylcyclopentyl)-4-(3,4-dichlorophenyl)-4-(methylsulfonylmethyl)hept-6-enamide
SMILESC=CC[C@](CCC(=O)NC1(C2CC2)CCCC1)(CS(C)(=O)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H31Cl2NO3S/c1-3-11-22(16-30(2,28)29,18-8-9-19(24)20(25)15-18)14-10-21(27)26-23(17-6-7-17)12-4-5-13-23/h3,8-9,15,17H,1,4-7,10-14,16H2,2H3,(H,26,27)/t22-/m0/s1
InChIKeyIJXGICJUTQRXRQ-QFIPXVFZSA-N
MW472.48 g/mol
LogP5.47
Rot. Bonds10

About (4S)-N-(1-cyclopropylcyclopentyl)-4-(3,4-dichlorophenyl)-4-(methylsulfonylmethyl)hept-6-enamide

(4S)-N-(1-cyclopropylcyclopentyl)-4-(3,4-dichlorophenyl)-4-(methylsulfonylmethyl)hept-6-enamide (PubChem CID 59961914) has the molecular formula C23H31Cl2NO3S and a molecular weight of 472.48 g/mol. Its IUPAC name is (4S)-N-(1-cyclopropylcyclopentyl)-4-(3,4-dichlorophenyl)-4-(methylsulfonylmethyl)hept-6-enamide.

Molecular Properties

Compound Name(4S)-N-(1-cyclopropylcyclopentyl)-4-(3,4-dichlorophenyl)-4-(methylsulfonylmethyl)hept-6-enamide
PubChem CID59961914
Molecular FormulaC23H31Cl2NO3S
Molecular Weight472.48 g/mol
Exact Mass471.14
IUPAC Name(4S)-N-(1-cyclopropylcyclopentyl)-4-(3,4-dichlorophenyl)-4-(methylsulfonylmethyl)hept-6-enamide
SMILESC=CC[C@](CCC(=O)NC1(C2CC2)CCCC1)(CS(C)(=O)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H31Cl2NO3S/c1-3-11-22(16-30(2,28)29,18-8-9-19(24)20(25)15-18)14-10-21(27)26-23(17-6-7-17)12-4-5-13-23/h3,8-9,15,17H,1,4-7,10-14,16H2,2H3,(H,26,27)/t22-/m0/s1
InChIKeyIJXGICJUTQRXRQ-QFIPXVFZSA-N
XLogP5.47
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.48
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(1-cyclopropylcyclopentyl)-4-(3,4-dichlorophenyl)-4-(methylsulfonylmethyl)hept-6-enamide?
The IUPAC name of (4S)-N-(1-cyclopropylcyclopentyl)-4-(3,4-dichlorophenyl)-4-(methylsulfonylmethyl)hept-6-enamide (CID 59961914) is (4S)-N-(1-cyclopropylcyclopentyl)-4-(3,4-dichlorophenyl)-4-(methylsulfonylmethyl)hept-6-enamide.
What is the SMILES notation for (4S)-N-(1-cyclopropylcyclopentyl)-4-(3,4-dichlorophenyl)-4-(methylsulfonylmethyl)hept-6-enamide?
The canonical SMILES for (4S)-N-(1-cyclopropylcyclopentyl)-4-(3,4-dichlorophenyl)-4-(methylsulfonylmethyl)hept-6-enamide is C=CC[C@](CCC(=O)NC1(C2CC2)CCCC1)(CS(C)(=O)=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4S)-N-(1-cyclopropylcyclopentyl)-4-(3,4-dichlorophenyl)-4-(methylsulfonylmethyl)hept-6-enamide?
The InChIKey is IJXGICJUTQRXRQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H31Cl2NO3S/c1-3-11-22(16-30(2,28)29,18-8-9-19(24)20(25)15-18)14-10-21(27)26-23(17-6-7-17)12-4-5-13-23/h3,8-9,15,17H,1,4-7,10-14,16H2,2H3,(H,26,27)/t22-/m0/s1.
What are the key properties of (4S)-N-(1-cyclopropylcyclopentyl)-4-(3,4-dichlorophenyl)-4-(methylsulfonylmethyl)hept-6-enamide?
(4S)-N-(1-cyclopropylcyclopentyl)-4-(3,4-dichlorophenyl)-4-(methylsulfonylmethyl)hept-6-enamide has a molecular weight of 472.48 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(1-cyclopropylcyclopentyl)-4-(3,4-dichlorophenyl)-4-(methylsulfonylmethyl)hept-6-enamide is sourced from PubChem (CID 59961914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).