3-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide

C43H61N11O4S — CID 158547101

IUPAC3-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide
SMILESCC(C)(C)c1cc2cn(-c3ccc(C(=O)NCCCN=C(N)N)cc3)c(=O)nc2[nH]1.Cc1ccn(CCCN(C2CCNCC2)S(=O)(=O)c2cccc(C(C)(C)C)c2)n1
InChIInChI=1S/C22H34N4O2S.C21H27N7O2/c1-18-11-16-25(24-18)14-6-15-26(20-9-12-23-13-10-20)29(27,28)21-8-5-7-19(17-21)22(2,3)4;1-21(2,3)16-11-14-12-28(20(30)27-17(14)26-16)15-7-5-13(6-8-15)18(29)24-9-4-10-25-19(22)23/h5,7-8,11,16-17,20,23H,6,9-10,12-15H2,1-4H3;5-8,11-12H,4,9-10H2,1-3H3,(H,24,29)(H4,22,23,25)(H,26,27,30)
InChIKeyHPGIJILJEWFSBM-UHFFFAOYSA-N
MW828.10 g/mol
LogP4.73
Rot. Bonds13

About 3-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide

3-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide (PubChem CID 158547101) has the molecular formula C43H61N11O4S and a molecular weight of 828.10 g/mol. Its IUPAC name is 3-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide
PubChem CID158547101
Molecular FormulaC43H61N11O4S
Molecular Weight828.10 g/mol
Exact Mass827.46
IUPAC Name3-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide
SMILESCC(C)(C)c1cc2cn(-c3ccc(C(=O)NCCCN=C(N)N)cc3)c(=O)nc2[nH]1.Cc1ccn(CCCN(C2CCNCC2)S(=O)(=O)c2cccc(C(C)(C)C)c2)n1
InChIInChI=1S/C22H34N4O2S.C21H27N7O2/c1-18-11-16-25(24-18)14-6-15-26(20-9-12-23-13-10-20)29(27,28)21-8-5-7-19(17-21)22(2,3)4;1-21(2,3)16-11-14-12-28(20(30)27-17(14)26-16)15-7-5-13(6-8-15)18(29)24-9-4-10-25-19(22)23/h5,7-8,11,16-17,20,23H,6,9-10,12-15H2,1-4H3;5-8,11-12H,4,9-10H2,1-3H3,(H,24,29)(H4,22,23,25)(H,26,27,30)
InChIKeyHPGIJILJEWFSBM-UHFFFAOYSA-N
XLogP4.73
TPSA211.41 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500828.10
LogP ≤ 54.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide?
The IUPAC name of 3-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide (CID 158547101) is 3-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide.
What is the SMILES notation for 3-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide?
The canonical SMILES for 3-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide is CC(C)(C)c1cc2cn(-c3ccc(C(=O)NCCCN=C(N)N)cc3)c(=O)nc2[nH]1.Cc1ccn(CCCN(C2CCNCC2)S(=O)(=O)c2cccc(C(C)(C)C)c2)n1.
What is the InChIKey of 3-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide?
The InChIKey is HPGIJILJEWFSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S.C21H27N7O2/c1-18-11-16-25(24-18)14-6-15-26(20-9-12-23-13-10-20)29(27,28)21-8-5-7-19(17-21)22(2,3)4;1-21(2,3)16-11-14-12-28(20(30)27-17(14)26-16)15-7-5-13(6-8-15)18(29)24-9-4-10-25-19(22)23/h5,7-8,11,16-17,20,23H,6,9-10,12-15H2,1-4H3;5-8,11-12H,4,9-10H2,1-3H3,(H,24,29)(H4,22,23,25)(H,26,27,30).
What are the key properties of 3-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide?
3-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide has a molecular weight of 828.10 g/mol, XLogP of 4.73, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide is sourced from PubChem (CID 158547101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).