4-[2-[(5-chloro-2-propoxyphenyl)methyl-methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide;pyrrolidine-2-carbaldehyde

C27H38ClN3O4S — CID 155579083

IUPAC4-[2-[(5-chloro-2-propoxyphenyl)methyl-methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide;pyrrolidine-2-carbaldehyde
SMILESC=CCNS(=O)(=O)c1ccc(CCN(C)Cc2cc(Cl)ccc2OCCC)cc1.O=CC1CCCN1
InChIInChI=1S/C22H29ClN2O3S.C5H9NO/c1-4-13-24-29(26,27)21-9-6-18(7-10-21)12-14-25(3)17-19-16-20(23)8-11-22(19)28-15-5-2;7-4-5-2-1-3-6-5/h4,6-11,16,24H,1,5,12-15,17H2,2-3H3;4-6H,1-3H2
InChIKeyBELJXXJEXWSVAK-UHFFFAOYSA-N
MW536.14 g/mol
LogP4.20
Rot. Bonds13

About 4-[2-[(5-chloro-2-propoxyphenyl)methyl-methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide;pyrrolidine-2-carbaldehyde

4-[2-[(5-chloro-2-propoxyphenyl)methyl-methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide;pyrrolidine-2-carbaldehyde (PubChem CID 155579083) has the molecular formula C27H38ClN3O4S and a molecular weight of 536.14 g/mol. Its IUPAC name is 4-[2-[(5-chloro-2-propoxyphenyl)methyl-methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide;pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name4-[2-[(5-chloro-2-propoxyphenyl)methyl-methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide;pyrrolidine-2-carbaldehyde
PubChem CID155579083
Molecular FormulaC27H38ClN3O4S
Molecular Weight536.14 g/mol
Exact Mass535.23
IUPAC Name4-[2-[(5-chloro-2-propoxyphenyl)methyl-methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide;pyrrolidine-2-carbaldehyde
SMILESC=CCNS(=O)(=O)c1ccc(CCN(C)Cc2cc(Cl)ccc2OCCC)cc1.O=CC1CCCN1
InChIInChI=1S/C22H29ClN2O3S.C5H9NO/c1-4-13-24-29(26,27)21-9-6-18(7-10-21)12-14-25(3)17-19-16-20(23)8-11-22(19)28-15-5-2;7-4-5-2-1-3-6-5/h4,6-11,16,24H,1,5,12-15,17H2,2-3H3;4-6H,1-3H2
InChIKeyBELJXXJEXWSVAK-UHFFFAOYSA-N
XLogP4.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.14
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-chloro-2-propoxyphenyl)methyl-methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide;pyrrolidine-2-carbaldehyde?
The IUPAC name of 4-[2-[(5-chloro-2-propoxyphenyl)methyl-methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide;pyrrolidine-2-carbaldehyde (CID 155579083) is 4-[2-[(5-chloro-2-propoxyphenyl)methyl-methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide;pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 4-[2-[(5-chloro-2-propoxyphenyl)methyl-methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide;pyrrolidine-2-carbaldehyde?
The canonical SMILES for 4-[2-[(5-chloro-2-propoxyphenyl)methyl-methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide;pyrrolidine-2-carbaldehyde is C=CCNS(=O)(=O)c1ccc(CCN(C)Cc2cc(Cl)ccc2OCCC)cc1.O=CC1CCCN1.
What is the InChIKey of 4-[2-[(5-chloro-2-propoxyphenyl)methyl-methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide;pyrrolidine-2-carbaldehyde?
The InChIKey is BELJXXJEXWSVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O3S.C5H9NO/c1-4-13-24-29(26,27)21-9-6-18(7-10-21)12-14-25(3)17-19-16-20(23)8-11-22(19)28-15-5-2;7-4-5-2-1-3-6-5/h4,6-11,16,24H,1,5,12-15,17H2,2-3H3;4-6H,1-3H2.
What are the key properties of 4-[2-[(5-chloro-2-propoxyphenyl)methyl-methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide;pyrrolidine-2-carbaldehyde?
4-[2-[(5-chloro-2-propoxyphenyl)methyl-methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide;pyrrolidine-2-carbaldehyde has a molecular weight of 536.14 g/mol, XLogP of 4.20, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-chloro-2-propoxyphenyl)methyl-methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide;pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 155579083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).