2-(1-benzofuran-5-ylsulfonylamino)-6-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)hexanamide

C34H51N7O4S — CID 67152948

IUPAC2-(1-benzofuran-5-ylsulfonylamino)-6-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)hexanamide
SMILESCc1cc(CN(CCCCC(NS(=O)(=O)c2ccc3occc3c2)C(=O)N(CC(C)C)CC(C)C)Cc2cc(C)n(C)n2)nn1C
InChIInChI=1S/C34H51N7O4S/c1-24(2)20-41(21-25(3)4)34(42)32(37-46(43,44)31-12-13-33-28(19-31)14-16-45-33)11-9-10-15-40(22-29-17-26(5)38(7)35-29)23-30-18-27(6)39(8)36-30/h12-14,16-19,24-25,32,37H,9-11,15,20-23H2,1-8H3
InChIKeyICMJSKUKFNJESH-UHFFFAOYSA-N
MW653.89 g/mol
LogP5.18
Rot. Bonds17

About 2-(1-benzofuran-5-ylsulfonylamino)-6-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)hexanamide

2-(1-benzofuran-5-ylsulfonylamino)-6-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)hexanamide (PubChem CID 67152948) has the molecular formula C34H51N7O4S and a molecular weight of 653.89 g/mol. Its IUPAC name is 2-(1-benzofuran-5-ylsulfonylamino)-6-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)hexanamide.

Molecular Properties

Compound Name2-(1-benzofuran-5-ylsulfonylamino)-6-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)hexanamide
PubChem CID67152948
Molecular FormulaC34H51N7O4S
Molecular Weight653.89 g/mol
Exact Mass653.37
IUPAC Name2-(1-benzofuran-5-ylsulfonylamino)-6-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)hexanamide
SMILESCc1cc(CN(CCCCC(NS(=O)(=O)c2ccc3occc3c2)C(=O)N(CC(C)C)CC(C)C)Cc2cc(C)n(C)n2)nn1C
InChIInChI=1S/C34H51N7O4S/c1-24(2)20-41(21-25(3)4)34(42)32(37-46(43,44)31-12-13-33-28(19-31)14-16-45-33)11-9-10-15-40(22-29-17-26(5)38(7)35-29)23-30-18-27(6)39(8)36-30/h12-14,16-19,24-25,32,37H,9-11,15,20-23H2,1-8H3
InChIKeyICMJSKUKFNJESH-UHFFFAOYSA-N
XLogP5.18
TPSA118.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.89
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-5-ylsulfonylamino)-6-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)hexanamide?
The IUPAC name of 2-(1-benzofuran-5-ylsulfonylamino)-6-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)hexanamide (CID 67152948) is 2-(1-benzofuran-5-ylsulfonylamino)-6-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)hexanamide.
What is the SMILES notation for 2-(1-benzofuran-5-ylsulfonylamino)-6-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)hexanamide?
The canonical SMILES for 2-(1-benzofuran-5-ylsulfonylamino)-6-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)hexanamide is Cc1cc(CN(CCCCC(NS(=O)(=O)c2ccc3occc3c2)C(=O)N(CC(C)C)CC(C)C)Cc2cc(C)n(C)n2)nn1C.
What is the InChIKey of 2-(1-benzofuran-5-ylsulfonylamino)-6-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)hexanamide?
The InChIKey is ICMJSKUKFNJESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N7O4S/c1-24(2)20-41(21-25(3)4)34(42)32(37-46(43,44)31-12-13-33-28(19-31)14-16-45-33)11-9-10-15-40(22-29-17-26(5)38(7)35-29)23-30-18-27(6)39(8)36-30/h12-14,16-19,24-25,32,37H,9-11,15,20-23H2,1-8H3.
What are the key properties of 2-(1-benzofuran-5-ylsulfonylamino)-6-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)hexanamide?
2-(1-benzofuran-5-ylsulfonylamino)-6-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)hexanamide has a molecular weight of 653.89 g/mol, XLogP of 5.18, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-5-ylsulfonylamino)-6-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)hexanamide is sourced from PubChem (CID 67152948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).