N-[[4-(dimethylamino)phenyl]methyl]-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide

C23H27N3O4S — CID 20939709

IUPACN-[[4-(dimethylamino)phenyl]methyl]-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide
SMILESCN(C)c1ccc(CNC(=O)CCS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1
InChIInChI=1S/C23H27N3O4S/c1-25(2)19-6-3-16(4-7-19)15-24-21(27)10-12-31(29,30)20-13-17-5-8-22(28)26-11-9-18(14-20)23(17)26/h3-4,6-7,13-14H,5,8-12,15H2,1-2H3,(H,24,27)
InChIKeyGEWMOQZGJXBVSH-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.07
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide

N-[[4-(dimethylamino)phenyl]methyl]-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide (PubChem CID 20939709) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide
PubChem CID20939709
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide
SMILESCN(C)c1ccc(CNC(=O)CCS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1
InChIInChI=1S/C23H27N3O4S/c1-25(2)19-6-3-16(4-7-19)15-24-21(27)10-12-31(29,30)20-13-17-5-8-22(28)26-11-9-18(14-20)23(17)26/h3-4,6-7,13-14H,5,8-12,15H2,1-2H3,(H,24,27)
InChIKeyGEWMOQZGJXBVSH-UHFFFAOYSA-N
XLogP2.07
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-cyclooctyl-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide
CID 20939677
3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 20939696
N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9305669
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 26626254
3-methylsulfonyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 134034707
ethyl 1-[3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate
CID 20939682
N,N-diethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384026
4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid
CID 54867572
ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate
CID 8548834
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 122354451
N-[[4-(dimethylamino)phenyl]methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51207782
11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonyl fluoride
CID 154832130

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide (CID 20939709) is N-[[4-(dimethylamino)phenyl]methyl]-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide is CN(C)c1ccc(CNC(=O)CCS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide?
The InChIKey is GEWMOQZGJXBVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-25(2)19-6-3-16(4-7-19)15-24-21(27)10-12-31(29,30)20-13-17-5-8-22(28)26-11-9-18(14-20)23(17)26/h3-4,6-7,13-14H,5,8-12,15H2,1-2H3,(H,24,27).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide?
N-[[4-(dimethylamino)phenyl]methyl]-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide has a molecular weight of 441.55 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanamide is sourced from PubChem (CID 20939709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).