N-[7-(aminomethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-[[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]sulfonylamino]propanamide

C25H37N3O3S — CID 144522182

IUPACN-[7-(aminomethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-[[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]sulfonylamino]propanamide
SMILESC=c1cccc/c1=C/C=C(\C)S(=O)(=O)NC(C)(C)C(=O)NC1CCC2CC(CN)CC1C2
InChIInChI=1S/C25H37N3O3S/c1-17-7-5-6-8-21(17)11-9-18(2)32(30,31)28-25(3,4)24(29)27-23-12-10-19-13-20(16-26)15-22(23)14-19/h5-9,11,19-20,22-23,28H,1,10,12-16,26H2,2-4H3,(H,27,29)/b18-9+,21-11-
InChIKeyDKVWESNECFJWBT-XESCPBGOSA-N
MW459.66 g/mol
LogP1.75
Rot. Bonds7

About N-[7-(aminomethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-[[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]sulfonylamino]propanamide

N-[7-(aminomethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-[[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]sulfonylamino]propanamide (PubChem CID 144522182) has the molecular formula C25H37N3O3S and a molecular weight of 459.66 g/mol. Its IUPAC name is N-[7-(aminomethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-[[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[7-(aminomethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-[[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]sulfonylamino]propanamide
PubChem CID144522182
Molecular FormulaC25H37N3O3S
Molecular Weight459.66 g/mol
Exact Mass459.26
IUPAC NameN-[7-(aminomethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-[[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]sulfonylamino]propanamide
SMILESC=c1cccc/c1=C/C=C(\C)S(=O)(=O)NC(C)(C)C(=O)NC1CCC2CC(CN)CC1C2
InChIInChI=1S/C25H37N3O3S/c1-17-7-5-6-8-21(17)11-9-18(2)32(30,31)28-25(3,4)24(29)27-23-12-10-19-13-20(16-26)15-22(23)14-19/h5-9,11,19-20,22-23,28H,1,10,12-16,26H2,2-4H3,(H,27,29)/b18-9+,21-11-
InChIKeyDKVWESNECFJWBT-XESCPBGOSA-N
XLogP1.75
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[7-(aminomethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-[[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]sulfonylamino]propanamide with MolForge

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Related Compounds

4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide
CID 70892680
N-(2-adamantyl)-2-[(3-chloro-1,2-dimethylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-methylpropanamide
CID 71249060
2-[(3,6-dichloro-5-methylidenecyclohexa-1,3-dien-1-yl)sulfanylamino]-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
CID 144522743
N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[(3,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylamino]-2-methylpropanamide
CID 144523208

Frequently Asked Questions

What is the IUPAC name of N-[7-(aminomethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-[[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]sulfonylamino]propanamide?
The IUPAC name of N-[7-(aminomethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-[[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]sulfonylamino]propanamide (CID 144522182) is N-[7-(aminomethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-[[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]sulfonylamino]propanamide.
What is the SMILES notation for N-[7-(aminomethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-[[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]sulfonylamino]propanamide?
The canonical SMILES for N-[7-(aminomethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-[[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]sulfonylamino]propanamide is C=c1cccc/c1=C/C=C(\C)S(=O)(=O)NC(C)(C)C(=O)NC1CCC2CC(CN)CC1C2.
What is the InChIKey of N-[7-(aminomethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-[[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]sulfonylamino]propanamide?
The InChIKey is DKVWESNECFJWBT-XESCPBGOSA-N. The full InChI is InChI=1S/C25H37N3O3S/c1-17-7-5-6-8-21(17)11-9-18(2)32(30,31)28-25(3,4)24(29)27-23-12-10-19-13-20(16-26)15-22(23)14-19/h5-9,11,19-20,22-23,28H,1,10,12-16,26H2,2-4H3,(H,27,29)/b18-9+,21-11-.
What are the key properties of N-[7-(aminomethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-[[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]sulfonylamino]propanamide?
N-[7-(aminomethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-[[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]sulfonylamino]propanamide has a molecular weight of 459.66 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(aminomethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-[[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]sulfonylamino]propanamide is sourced from PubChem (CID 144522182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).