N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]methanesulfonamide

C23H31NO4S — CID 11212235

IUPACN-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]methanesulfonamide
SMILESCC1=CCC2C(C1)c1c(O)cc(CC#CCCCNS(C)(=O)=O)cc1OC2(C)C
InChIInChI=1S/C23H31NO4S/c1-16-10-11-19-18(13-16)22-20(25)14-17(15-21(22)28-23(19,2)3)9-7-5-6-8-12-24-29(4,26)27/h10,14-15,18-19,24-25H,6,8-9,11-13H2,1-4H3
InChIKeyDJTGGIYZQHHLGJ-UHFFFAOYSA-N
MW417.57 g/mol
LogP3.88
Rot. Bonds5

About N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]methanesulfonamide

N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]methanesulfonamide (PubChem CID 11212235) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]methanesulfonamide
PubChem CID11212235
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC NameN-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]methanesulfonamide
SMILESCC1=CCC2C(C1)c1c(O)cc(CC#CCCCNS(C)(=O)=O)cc1OC2(C)C
InChIInChI=1S/C23H31NO4S/c1-16-10-11-19-18(13-16)22-20(25)14-17(15-21(22)28-23(19,2)3)9-7-5-6-8-12-24-29(4,26)27/h10,14-15,18-19,24-25H,6,8-9,11-13H2,1-4H3
InChIKeyDJTGGIYZQHHLGJ-UHFFFAOYSA-N
XLogP3.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]methanesulfonamide?
The IUPAC name of N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]methanesulfonamide (CID 11212235) is N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]methanesulfonamide.
What is the SMILES notation for N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]methanesulfonamide?
The canonical SMILES for N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]methanesulfonamide is CC1=CCC2C(C1)c1c(O)cc(CC#CCCCNS(C)(=O)=O)cc1OC2(C)C.
What is the InChIKey of N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]methanesulfonamide?
The InChIKey is DJTGGIYZQHHLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-16-10-11-19-18(13-16)22-20(25)14-17(15-21(22)28-23(19,2)3)9-7-5-6-8-12-24-29(4,26)27/h10,14-15,18-19,24-25H,6,8-9,11-13H2,1-4H3.
What are the key properties of N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]methanesulfonamide?
N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]methanesulfonamide has a molecular weight of 417.57 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]methanesulfonamide is sourced from PubChem (CID 11212235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).