N-[(3E,5E)-7-amino-2,5-dimethyl-6-sulfanylhepta-1,3,5-trien-4-yl]-4-(propan-2-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide

C19H29N3O3S2 — CID 89215099

IUPACN-[(3E,5E)-7-amino-2,5-dimethyl-6-sulfanylhepta-1,3,5-trien-4-yl]-4-(propan-2-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide
SMILESC=C(C)/C=C(NC(=O)C1C=CC(NS(=O)(=O)C(C)C)=CC1)\C(C)=C(\S)CN
InChIInChI=1S/C19H29N3O3S2/c1-12(2)10-17(14(5)18(26)11-20)21-19(23)15-6-8-16(9-7-15)22-27(24,25)13(3)4/h6,8-10,13,15,22,26H,1,7,11,20H2,2-5H3,(H,21,23)/b17-10+,18-14+
InChIKeyZNMXKWQLHGTOFP-WGUKNHOESA-N
MW411.59 g/mol
LogP2.51
Rot. Bonds8

About N-[(3E,5E)-7-amino-2,5-dimethyl-6-sulfanylhepta-1,3,5-trien-4-yl]-4-(propan-2-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide

N-[(3E,5E)-7-amino-2,5-dimethyl-6-sulfanylhepta-1,3,5-trien-4-yl]-4-(propan-2-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 89215099) has the molecular formula C19H29N3O3S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is N-[(3E,5E)-7-amino-2,5-dimethyl-6-sulfanylhepta-1,3,5-trien-4-yl]-4-(propan-2-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-[(3E,5E)-7-amino-2,5-dimethyl-6-sulfanylhepta-1,3,5-trien-4-yl]-4-(propan-2-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide
PubChem CID89215099
Molecular FormulaC19H29N3O3S2
Molecular Weight411.59 g/mol
Exact Mass411.17
IUPAC NameN-[(3E,5E)-7-amino-2,5-dimethyl-6-sulfanylhepta-1,3,5-trien-4-yl]-4-(propan-2-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide
SMILESC=C(C)/C=C(NC(=O)C1C=CC(NS(=O)(=O)C(C)C)=CC1)\C(C)=C(\S)CN
InChIInChI=1S/C19H29N3O3S2/c1-12(2)10-17(14(5)18(26)11-20)21-19(23)15-6-8-16(9-7-15)22-27(24,25)13(3)4/h6,8-10,13,15,22,26H,1,7,11,20H2,2-5H3,(H,21,23)/b17-10+,18-14+
InChIKeyZNMXKWQLHGTOFP-WGUKNHOESA-N
XLogP2.51
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-7-amino-2,5-dimethyl-6-sulfanylhepta-1,3,5-trien-4-yl]-4-(propan-2-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of N-[(3E,5E)-7-amino-2,5-dimethyl-6-sulfanylhepta-1,3,5-trien-4-yl]-4-(propan-2-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide (CID 89215099) is N-[(3E,5E)-7-amino-2,5-dimethyl-6-sulfanylhepta-1,3,5-trien-4-yl]-4-(propan-2-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for N-[(3E,5E)-7-amino-2,5-dimethyl-6-sulfanylhepta-1,3,5-trien-4-yl]-4-(propan-2-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for N-[(3E,5E)-7-amino-2,5-dimethyl-6-sulfanylhepta-1,3,5-trien-4-yl]-4-(propan-2-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide is C=C(C)/C=C(NC(=O)C1C=CC(NS(=O)(=O)C(C)C)=CC1)\C(C)=C(\S)CN.
What is the InChIKey of N-[(3E,5E)-7-amino-2,5-dimethyl-6-sulfanylhepta-1,3,5-trien-4-yl]-4-(propan-2-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is ZNMXKWQLHGTOFP-WGUKNHOESA-N. The full InChI is InChI=1S/C19H29N3O3S2/c1-12(2)10-17(14(5)18(26)11-20)21-19(23)15-6-8-16(9-7-15)22-27(24,25)13(3)4/h6,8-10,13,15,22,26H,1,7,11,20H2,2-5H3,(H,21,23)/b17-10+,18-14+.
What are the key properties of N-[(3E,5E)-7-amino-2,5-dimethyl-6-sulfanylhepta-1,3,5-trien-4-yl]-4-(propan-2-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide?
N-[(3E,5E)-7-amino-2,5-dimethyl-6-sulfanylhepta-1,3,5-trien-4-yl]-4-(propan-2-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 411.59 g/mol, XLogP of 2.51, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-7-amino-2,5-dimethyl-6-sulfanylhepta-1,3,5-trien-4-yl]-4-(propan-2-ylsulfonylamino)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 89215099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).