N-[2-[(4aS,9aS)-6-methoxy-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]-4-chlorobenzenesulfonamide

C22H25ClN2O3S — CID 90467654

IUPACN-[2-[(4aS,9aS)-6-methoxy-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]-4-chlorobenzenesulfonamide
SMILESC=C1CCC[C@@H]2Nc3ccc(OC)cc3[C@]12CCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O3S/c1-15-4-3-5-21-22(15,19-14-17(28-2)8-11-20(19)25-21)12-13-24-29(26,27)18-9-6-16(23)7-10-18/h6-11,14,21,24-25H,1,3-5,12-13H2,2H3/t21-,22-/m0/s1
InChIKeyKUCMNUVXITZOJD-VXKWHMMOSA-N
MW432.97 g/mol
LogP4.49
Rot. Bonds6

About N-[2-[(4aS,9aS)-6-methoxy-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]-4-chlorobenzenesulfonamide

N-[2-[(4aS,9aS)-6-methoxy-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]-4-chlorobenzenesulfonamide (PubChem CID 90467654) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is N-[2-[(4aS,9aS)-6-methoxy-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4aS,9aS)-6-methoxy-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]-4-chlorobenzenesulfonamide
PubChem CID90467654
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC NameN-[2-[(4aS,9aS)-6-methoxy-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]-4-chlorobenzenesulfonamide
SMILESC=C1CCC[C@@H]2Nc3ccc(OC)cc3[C@]12CCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O3S/c1-15-4-3-5-21-22(15,19-14-17(28-2)8-11-20(19)25-21)12-13-24-29(26,27)18-9-6-16(23)7-10-18/h6-11,14,21,24-25H,1,3-5,12-13H2,2H3/t21-,22-/m0/s1
InChIKeyKUCMNUVXITZOJD-VXKWHMMOSA-N
XLogP4.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aS,9aS)-6-methoxy-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[2-[(4aS,9aS)-6-methoxy-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]-4-chlorobenzenesulfonamide (CID 90467654) is N-[2-[(4aS,9aS)-6-methoxy-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[2-[(4aS,9aS)-6-methoxy-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[2-[(4aS,9aS)-6-methoxy-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]-4-chlorobenzenesulfonamide is C=C1CCC[C@@H]2Nc3ccc(OC)cc3[C@]12CCNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(4aS,9aS)-6-methoxy-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]-4-chlorobenzenesulfonamide?
The InChIKey is KUCMNUVXITZOJD-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-15-4-3-5-21-22(15,19-14-17(28-2)8-11-20(19)25-21)12-13-24-29(26,27)18-9-6-16(23)7-10-18/h6-11,14,21,24-25H,1,3-5,12-13H2,2H3/t21-,22-/m0/s1.
What are the key properties of N-[2-[(4aS,9aS)-6-methoxy-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]-4-chlorobenzenesulfonamide?
N-[2-[(4aS,9aS)-6-methoxy-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]-4-chlorobenzenesulfonamide has a molecular weight of 432.97 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aS,9aS)-6-methoxy-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 90467654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).