N-[3-[(16S)-9-amino-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]propyl]methanesulfonamide

C18H24N6O4S2 — CID 11641010

IUPACN-[3-[(16S)-9-amino-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCC[C@H]1CN(S(C)(=O)=O)Cc2nc3c(N)nc4ccccc4c3n21
InChIInChI=1S/C18H24N6O4S2/c1-29(25,26)20-9-5-6-12-10-23(30(2,27)28)11-15-22-16-17(24(12)15)13-7-3-4-8-14(13)21-18(16)19/h3-4,7-8,12,20H,5-6,9-11H2,1-2H3,(H2,19,21)/t12-/m0/s1
InChIKeyYWGLEWZFVMSXFN-LBPRGKRZSA-N
MW452.56 g/mol
LogP0.81
Rot. Bonds6

About N-[3-[(16S)-9-amino-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]propyl]methanesulfonamide

N-[3-[(16S)-9-amino-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]propyl]methanesulfonamide (PubChem CID 11641010) has the molecular formula C18H24N6O4S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[3-[(16S)-9-amino-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(16S)-9-amino-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]propyl]methanesulfonamide
PubChem CID11641010
Molecular FormulaC18H24N6O4S2
Molecular Weight452.56 g/mol
Exact Mass452.13
IUPAC NameN-[3-[(16S)-9-amino-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCC[C@H]1CN(S(C)(=O)=O)Cc2nc3c(N)nc4ccccc4c3n21
InChIInChI=1S/C18H24N6O4S2/c1-29(25,26)20-9-5-6-12-10-23(30(2,27)28)11-15-22-16-17(24(12)15)13-7-3-4-8-14(13)21-18(16)19/h3-4,7-8,12,20H,5-6,9-11H2,1-2H3,(H2,19,21)/t12-/m0/s1
InChIKeyYWGLEWZFVMSXFN-LBPRGKRZSA-N
XLogP0.81
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[(16S)-9-amino-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]propyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(16S)-9-amino-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(16S)-9-amino-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]propyl]methanesulfonamide (CID 11641010) is N-[3-[(16S)-9-amino-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(16S)-9-amino-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(16S)-9-amino-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]propyl]methanesulfonamide is CS(=O)(=O)NCCC[C@H]1CN(S(C)(=O)=O)Cc2nc3c(N)nc4ccccc4c3n21.
What is the InChIKey of N-[3-[(16S)-9-amino-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]propyl]methanesulfonamide?
The InChIKey is YWGLEWZFVMSXFN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N6O4S2/c1-29(25,26)20-9-5-6-12-10-23(30(2,27)28)11-15-22-16-17(24(12)15)13-7-3-4-8-14(13)21-18(16)19/h3-4,7-8,12,20H,5-6,9-11H2,1-2H3,(H2,19,21)/t12-/m0/s1.
What are the key properties of N-[3-[(16S)-9-amino-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]propyl]methanesulfonamide?
N-[3-[(16S)-9-amino-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]propyl]methanesulfonamide has a molecular weight of 452.56 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(16S)-9-amino-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]propyl]methanesulfonamide is sourced from PubChem (CID 11641010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).