2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide

C41H54ClN7O7S2 — CID 161316992

IUPAC2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCOCC1.CC(C)(C)c1nc2cc(S(=O)(=O)n3cc(C(=O)NC4CC4)cn3)ccc2n1CC1CCOCC1
InChIInChI=1S/C24H31N5O4S.C17H23ClN2O3S/c1-24(2,3)23-27-20-12-19(6-7-21(20)28(23)14-16-8-10-33-11-9-16)34(31,32)29-15-17(13-25-29)22(30)26-18-4-5-18;1-17(2,3)16-19-14-10-13(24(18,21)22)4-5-15(14)20(16)11-12-6-8-23-9-7-12/h6-7,12-13,15-16,18H,4-5,8-11,14H2,1-3H3,(H,26,30);4-5,10,12H,6-9,11H2,1-3H3
InChIKeyVJPYBTSBUGAULF-UHFFFAOYSA-N
MW856.51 g/mol
LogP6.77
Rot. Bonds9

About 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide

2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide (PubChem CID 161316992) has the molecular formula C41H54ClN7O7S2 and a molecular weight of 856.51 g/mol. Its IUPAC name is 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide
PubChem CID161316992
Molecular FormulaC41H54ClN7O7S2
Molecular Weight856.51 g/mol
Exact Mass855.32
IUPAC Name2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCOCC1.CC(C)(C)c1nc2cc(S(=O)(=O)n3cc(C(=O)NC4CC4)cn3)ccc2n1CC1CCOCC1
InChIInChI=1S/C24H31N5O4S.C17H23ClN2O3S/c1-24(2,3)23-27-20-12-19(6-7-21(20)28(23)14-16-8-10-33-11-9-16)34(31,32)29-15-17(13-25-29)22(30)26-18-4-5-18;1-17(2,3)16-19-14-10-13(24(18,21)22)4-5-15(14)20(16)11-12-6-8-23-9-7-12/h6-7,12-13,15-16,18H,4-5,8-11,14H2,1-3H3,(H,26,30);4-5,10,12H,6-9,11H2,1-3H3
InChIKeyVJPYBTSBUGAULF-UHFFFAOYSA-N
XLogP6.77
TPSA169.30 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.51
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide?
The IUPAC name of 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide (CID 161316992) is 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide.
What is the SMILES notation for 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide?
The canonical SMILES for 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide is CC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCOCC1.CC(C)(C)c1nc2cc(S(=O)(=O)n3cc(C(=O)NC4CC4)cn3)ccc2n1CC1CCOCC1.
What is the InChIKey of 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide?
The InChIKey is VJPYBTSBUGAULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S.C17H23ClN2O3S/c1-24(2,3)23-27-20-12-19(6-7-21(20)28(23)14-16-8-10-33-11-9-16)34(31,32)29-15-17(13-25-29)22(30)26-18-4-5-18;1-17(2,3)16-19-14-10-13(24(18,21)22)4-5-15(14)20(16)11-12-6-8-23-9-7-12/h6-7,12-13,15-16,18H,4-5,8-11,14H2,1-3H3,(H,26,30);4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide?
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide has a molecular weight of 856.51 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide is sourced from PubChem (CID 161316992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).