(3S)-3-(2-chloro-4-methylsulfonylphenyl)-4-(4-methylpenta-1,3-dien-2-yl)-1,4-oxazepane

C18H24ClNO3S — CID 167006609

IUPAC(3S)-3-(2-chloro-4-methylsulfonylphenyl)-4-(4-methylpenta-1,3-dien-2-yl)-1,4-oxazepane
SMILESC=C(C=C(C)C)N1CCCOC[C@@H]1c1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C18H24ClNO3S/c1-13(2)10-14(3)20-8-5-9-23-12-18(20)16-7-6-15(11-17(16)19)24(4,21)22/h6-7,10-11,18H,3,5,8-9,12H2,1-2,4H3/t18-/m1/s1
InChIKeyDPEUKXMSSMIQQY-GOSISDBHSA-N
MW369.91 g/mol
LogP3.99
Rot. Bonds4

About (3S)-3-(2-chloro-4-methylsulfonylphenyl)-4-(4-methylpenta-1,3-dien-2-yl)-1,4-oxazepane

(3S)-3-(2-chloro-4-methylsulfonylphenyl)-4-(4-methylpenta-1,3-dien-2-yl)-1,4-oxazepane (PubChem CID 167006609) has the molecular formula C18H24ClNO3S and a molecular weight of 369.91 g/mol. Its IUPAC name is (3S)-3-(2-chloro-4-methylsulfonylphenyl)-4-(4-methylpenta-1,3-dien-2-yl)-1,4-oxazepane.

Molecular Properties

Compound Name(3S)-3-(2-chloro-4-methylsulfonylphenyl)-4-(4-methylpenta-1,3-dien-2-yl)-1,4-oxazepane
PubChem CID167006609
Molecular FormulaC18H24ClNO3S
Molecular Weight369.91 g/mol
Exact Mass369.12
IUPAC Name(3S)-3-(2-chloro-4-methylsulfonylphenyl)-4-(4-methylpenta-1,3-dien-2-yl)-1,4-oxazepane
SMILESC=C(C=C(C)C)N1CCCOC[C@@H]1c1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C18H24ClNO3S/c1-13(2)10-14(3)20-8-5-9-23-12-18(20)16-7-6-15(11-17(16)19)24(4,21)22/h6-7,10-11,18H,3,5,8-9,12H2,1-2,4H3/t18-/m1/s1
InChIKeyDPEUKXMSSMIQQY-GOSISDBHSA-N
XLogP3.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.91
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chloro-4-methylsulfonylphenyl)-4-(4-methylpenta-1,3-dien-2-yl)-1,4-oxazepane?
The IUPAC name of (3S)-3-(2-chloro-4-methylsulfonylphenyl)-4-(4-methylpenta-1,3-dien-2-yl)-1,4-oxazepane (CID 167006609) is (3S)-3-(2-chloro-4-methylsulfonylphenyl)-4-(4-methylpenta-1,3-dien-2-yl)-1,4-oxazepane.
What is the SMILES notation for (3S)-3-(2-chloro-4-methylsulfonylphenyl)-4-(4-methylpenta-1,3-dien-2-yl)-1,4-oxazepane?
The canonical SMILES for (3S)-3-(2-chloro-4-methylsulfonylphenyl)-4-(4-methylpenta-1,3-dien-2-yl)-1,4-oxazepane is C=C(C=C(C)C)N1CCCOC[C@@H]1c1ccc(S(C)(=O)=O)cc1Cl.
What is the InChIKey of (3S)-3-(2-chloro-4-methylsulfonylphenyl)-4-(4-methylpenta-1,3-dien-2-yl)-1,4-oxazepane?
The InChIKey is DPEUKXMSSMIQQY-GOSISDBHSA-N. The full InChI is InChI=1S/C18H24ClNO3S/c1-13(2)10-14(3)20-8-5-9-23-12-18(20)16-7-6-15(11-17(16)19)24(4,21)22/h6-7,10-11,18H,3,5,8-9,12H2,1-2,4H3/t18-/m1/s1.
What are the key properties of (3S)-3-(2-chloro-4-methylsulfonylphenyl)-4-(4-methylpenta-1,3-dien-2-yl)-1,4-oxazepane?
(3S)-3-(2-chloro-4-methylsulfonylphenyl)-4-(4-methylpenta-1,3-dien-2-yl)-1,4-oxazepane has a molecular weight of 369.91 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chloro-4-methylsulfonylphenyl)-4-(4-methylpenta-1,3-dien-2-yl)-1,4-oxazepane is sourced from PubChem (CID 167006609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).