N-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide

C29H34N6O3S — CID 153465028

IUPACN-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide
SMILESC#CCCC1(CCC(=O)N(C)Cc2ccc(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2)N=N1
InChIInChI=1S/C29H34N6O3S/c1-3-4-16-29(33-34-29)17-15-26(36)35(2)19-20-11-13-23(14-12-20)39(30,38)32-28(37)31-27-24-9-5-7-21(24)18-22-8-6-10-25(22)27/h1,11-14,18H,4-10,15-17,19H2,2H3,(H3,30,31,32,37,38)
InChIKeyKPHCXUUGLNBIME-UHFFFAOYSA-N
MW546.70 g/mol
LogP4.91
Rot. Bonds9

About N-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide

N-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide (PubChem CID 153465028) has the molecular formula C29H34N6O3S and a molecular weight of 546.70 g/mol. Its IUPAC name is N-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide
PubChem CID153465028
Molecular FormulaC29H34N6O3S
Molecular Weight546.70 g/mol
Exact Mass546.24
IUPAC NameN-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide
SMILESC#CCCC1(CCC(=O)N(C)Cc2ccc(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2)N=N1
InChIInChI=1S/C29H34N6O3S/c1-3-4-16-29(33-34-29)17-15-26(36)35(2)19-20-11-13-23(14-12-20)39(30,38)32-28(37)31-27-24-9-5-7-21(24)18-22-8-6-10-25(22)27/h1,11-14,18H,4-10,15-17,19H2,2H3,(H3,30,31,32,37,38)
InChIKeyKPHCXUUGLNBIME-UHFFFAOYSA-N
XLogP4.91
TPSA129.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.70
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide with MolForge

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Related Compounds

N-[[4-(N-acetyl-S-aminosulfonimidoyl)phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide
CID 146603323
1-[amino-[6-[(dimethylamino)methyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453124
1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167348310
1-[amino-[3-(hydroxymethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146570547
N-methyl-N-[(4-sulfamoylphenyl)methyl]pent-4-ynamide
CID 137443192
1-[amino-(6-cyclopentyl-3-pyridinyl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146610891
1-[amino-[4-(azetidin-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146571021
3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 166417420
1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146610658
1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146612068
N-[[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]phenyl]methyl]-N-methylpent-4-ynamide;4-(methylaminomethyl)benzenesulfonamide
CID 160538796
1-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167348293

Frequently Asked Questions

What is the IUPAC name of N-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide?
The IUPAC name of N-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide (CID 153465028) is N-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide.
What is the SMILES notation for N-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide?
The canonical SMILES for N-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide is C#CCCC1(CCC(=O)N(C)Cc2ccc(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2)N=N1.
What is the InChIKey of N-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide?
The InChIKey is KPHCXUUGLNBIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3S/c1-3-4-16-29(33-34-29)17-15-26(36)35(2)19-20-11-13-23(14-12-20)39(30,38)32-28(37)31-27-24-9-5-7-21(24)18-22-8-6-10-25(22)27/h1,11-14,18H,4-10,15-17,19H2,2H3,(H3,30,31,32,37,38).
What are the key properties of N-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide?
N-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide has a molecular weight of 546.70 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[S-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)sulfonimidoyl]phenyl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide is sourced from PubChem (CID 153465028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).