ethane;(2R)-2-methyl-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1-carboxamide;methylsulfanylmethane;[[2-[(E)-prop-1-enyl]-2H-thiopyran-6-yl]methylamino]methanol

C35H53N3O4S3 — CID 142837174

About ethane;(2R)-2-methyl-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1-carboxamide;methylsulfanylmethane;[[2-[(E)-prop-1-enyl]-2H-thiopyran-6-yl]methylamino]methanol

ethane;(2R)-2-methyl-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1-carboxamide;methylsulfanylmethane;[[2-[(E)-prop-1-enyl]-2H-thiopyran-6-yl]methylamino]methanol (PubChem CID 142837174) has the molecular formula C35H53N3O4S3 and a molecular weight of 676.03 g/mol. Its IUPAC name is ethane;(2R)-2-methyl-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1-carboxamide;methylsulfanylmethane;[[2-[(E)-prop-1-enyl]-2H-thiopyran-6-yl]methylamino]methanol.

Molecular Properties

• Compound Name: ethane;(2R)-2-methyl-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1-carboxamide;methylsulfanylmethane;[[2-[(E)-prop-1-enyl]-2H-thiopyran-6-yl]methylamino]methanol
• PubChem CID: 142837174
• Molecular Formula: C35H53N3O4S3
• Molecular Weight: 676.03 g/mol
• Exact Mass: 675.32
• IUPAC Name: ethane;(2R)-2-methyl-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1-carboxamide;methylsulfanylmethane;[[2-[(E)-prop-1-enyl]-2H-thiopyran-6-yl]methylamino]methanol
• SMILES: C/C=C/C1C=CC=C(CNCO)S1.CC.CSC.C[C@@H]1CCCCC1C(=O)NCc1ccc(-c2ccccc2S(N)(=O)=O)cc1
• InChI: InChI=1S/C21H26N2O3S.C10H15NOS.C2H6S.C2H6/c1-15-6-2-3-7-18(15)21(24)23-14-16-10-12-17(13-11-16)19-8-4-5-9-20(19)27(22,25)26;1-2-4-9-5-3-6-10(13-9)7-11-8-12;1-3-2;1-2/h4-5,8-13,15,18H,2-3,6-7,14H2,1H3,(H,23,24)(H2,22,25,26);2-6,9,11-12H,7-8H2,1H3;1-2H3;1-2H3/b;4-2+;;/t15-,18?;;;/m1.../s1
• InChIKey: RKDHXUZEIMZJAW-GKPZSSOYSA-N
• XLogP: 7.11
• TPSA: 121.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.03
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(2R)-2-methyl-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1-carboxamide;methylsulfanylmethane;[[2-[(E)-prop-1-enyl]-2H-thiopyran-6-yl]methylamino]methanol?

The IUPAC name of ethane;(2R)-2-methyl-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1-carboxamide;methylsulfanylmethane;[[2-[(E)-prop-1-enyl]-2H-thiopyran-6-yl]methylamino]methanol (CID 142837174) is ethane;(2R)-2-methyl-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1-carboxamide;methylsulfanylmethane;[[2-[(E)-prop-1-enyl]-2H-thiopyran-6-yl]methylamino]methanol.

What is the SMILES notation for ethane;(2R)-2-methyl-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1-carboxamide;methylsulfanylmethane;[[2-[(E)-prop-1-enyl]-2H-thiopyran-6-yl]methylamino]methanol?

The canonical SMILES for ethane;(2R)-2-methyl-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1-carboxamide;methylsulfanylmethane;[[2-[(E)-prop-1-enyl]-2H-thiopyran-6-yl]methylamino]methanol is C/C=C/C1C=CC=C(CNCO)S1.CC.CSC.C[C@@H]1CCCCC1C(=O)NCc1ccc(-c2ccccc2S(N)(=O)=O)cc1.

What is the InChIKey of ethane;(2R)-2-methyl-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1-carboxamide;methylsulfanylmethane;[[2-[(E)-prop-1-enyl]-2H-thiopyran-6-yl]methylamino]methanol?

The InChIKey is RKDHXUZEIMZJAW-GKPZSSOYSA-N. The full InChI is InChI=1S/C21H26N2O3S.C10H15NOS.C2H6S.C2H6/c1-15-6-2-3-7-18(15)21(24)23-14-16-10-12-17(13-11-16)19-8-4-5-9-20(19)27(22,25)26;1-2-4-9-5-3-6-10(13-9)7-11-8-12;1-3-2;1-2/h4-5,8-13,15,18H,2-3,6-7,14H2,1H3,(H,23,24)(H2,22,25,26);2-6,9,11-12H,7-8H2,1H3;1-2H3;1-2H3/b;4-2+;;/t15-,18?;;;/m1.../s1.

What are the key properties of ethane;(2R)-2-methyl-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1-carboxamide;methylsulfanylmethane;[[2-[(E)-prop-1-enyl]-2H-thiopyran-6-yl]methylamino]methanol?

ethane;(2R)-2-methyl-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1-carboxamide;methylsulfanylmethane;[[2-[(E)-prop-1-enyl]-2H-thiopyran-6-yl]methylamino]methanol has a molecular weight of 676.03 g/mol, XLogP of 7.11, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(2R)-2-methyl-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1-carboxamide;methylsulfanylmethane;[[2-[(E)-prop-1-enyl]-2H-thiopyran-6-yl]methylamino]methanol is sourced from PubChem (CID 142837174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).