4-methyl-N-[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-2-bicyclo[2.2.1]hept-5-enyl]-N-prop-2-ynylbenzenesulfonamide

C27H28N2O4S2 — CID 101451188

IUPAC4-methyl-N-[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-2-bicyclo[2.2.1]hept-5-enyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN([C@@H]1[C@H](N(CC#C)S(=O)(=O)c2ccc(C)cc2)[C@@H]2C=C[C@H]1C2)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H28N2O4S2/c1-5-17-28(34(30,31)24-13-7-20(3)8-14-24)26-22-11-12-23(19-22)27(26)29(18-6-2)35(32,33)25-15-9-21(4)10-16-25/h1-2,7-16,22-23,26-27H,17-19H2,3-4H3/t22-,23+,26-,27+
InChIKeyFAQSXXKZYLMUNX-XOMBCNSKSA-N
MW508.67 g/mol
LogP3.19
Rot. Bonds8

About 4-methyl-N-[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-2-bicyclo[2.2.1]hept-5-enyl]-N-prop-2-ynylbenzenesulfonamide

4-methyl-N-[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-2-bicyclo[2.2.1]hept-5-enyl]-N-prop-2-ynylbenzenesulfonamide (PubChem CID 101451188) has the molecular formula C27H28N2O4S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 4-methyl-N-[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-2-bicyclo[2.2.1]hept-5-enyl]-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-2-bicyclo[2.2.1]hept-5-enyl]-N-prop-2-ynylbenzenesulfonamide
PubChem CID101451188
Molecular FormulaC27H28N2O4S2
Molecular Weight508.67 g/mol
Exact Mass508.15
IUPAC Name4-methyl-N-[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-2-bicyclo[2.2.1]hept-5-enyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN([C@@H]1[C@H](N(CC#C)S(=O)(=O)c2ccc(C)cc2)[C@@H]2C=C[C@H]1C2)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H28N2O4S2/c1-5-17-28(34(30,31)24-13-7-20(3)8-14-24)26-22-11-12-23(19-22)27(26)29(18-6-2)35(32,33)25-15-9-21(4)10-16-25/h1-2,7-16,22-23,26-27H,17-19H2,3-4H3/t22-,23+,26-,27+
InChIKeyFAQSXXKZYLMUNX-XOMBCNSKSA-N
XLogP3.19
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 135038237
4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl]amino]cyclopent-2-en-1-yl]amino]cyclopent-2-en-1-yl]-N-prop-2-enylbenzenesulfonamide
CID 11803989
4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 102243154
N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 11356829
N-ethynyl-4-methyl-N-propylbenzenesulfonamide
CID 12982566
N-(3-ethoxy-2-hydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 102326688
N-[(4-methoxyphenyl)methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 24806524
4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 42599302
4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl]amino]cyclopent-2-en-1-yl]benzenesulfonamide
CID 10604586
N-(2-aminoethyl)-N-cyclopentyl-4-methylbenzenesulfonamide
CID 63765049
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide
CID 55913299
N-cyclohex-2-en-1-yl-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 15529725

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-2-bicyclo[2.2.1]hept-5-enyl]-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-methyl-N-[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-2-bicyclo[2.2.1]hept-5-enyl]-N-prop-2-ynylbenzenesulfonamide (CID 101451188) is 4-methyl-N-[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-2-bicyclo[2.2.1]hept-5-enyl]-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-2-bicyclo[2.2.1]hept-5-enyl]-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-2-bicyclo[2.2.1]hept-5-enyl]-N-prop-2-ynylbenzenesulfonamide is C#CCN([C@@H]1[C@H](N(CC#C)S(=O)(=O)c2ccc(C)cc2)[C@@H]2C=C[C@H]1C2)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-2-bicyclo[2.2.1]hept-5-enyl]-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is FAQSXXKZYLMUNX-XOMBCNSKSA-N. The full InChI is InChI=1S/C27H28N2O4S2/c1-5-17-28(34(30,31)24-13-7-20(3)8-14-24)26-22-11-12-23(19-22)27(26)29(18-6-2)35(32,33)25-15-9-21(4)10-16-25/h1-2,7-16,22-23,26-27H,17-19H2,3-4H3/t22-,23+,26-,27+.
What are the key properties of 4-methyl-N-[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-2-bicyclo[2.2.1]hept-5-enyl]-N-prop-2-ynylbenzenesulfonamide?
4-methyl-N-[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-2-bicyclo[2.2.1]hept-5-enyl]-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 508.67 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-2-bicyclo[2.2.1]hept-5-enyl]-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 101451188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).