2-butan-2-ylsulfonyl-N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methylpropanamide;2-butan-2-ylsulfonyl-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylpropanamide

C31H55N5O6S3 — CID 87609574

IUPAC2-butan-2-ylsulfonyl-N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methylpropanamide;2-butan-2-ylsulfonyl-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylpropanamide
SMILESCCC(C)S(=O)(=O)C(C)(C)C(=O)Nc1cc(C(C)(C)C)nn1C.CCC(C)S(=O)(=O)C(C)(C)C(=O)Nc1nc(C(C)(C)C)cs1
InChIInChI=1S/C16H29N3O3S.C15H26N2O3S2/c1-9-11(2)23(21,22)16(6,7)14(20)17-13-10-12(15(3,4)5)18-19(13)8;1-8-10(2)22(19,20)15(6,7)12(18)17-13-16-11(9-21-13)14(3,4)5/h10-11H,9H2,1-8H3,(H,17,20);9-10H,8H2,1-7H3,(H,16,17,18)
InChIKeyMCCQJXRXYWXVDS-UHFFFAOYSA-N
MW690.01 g/mol
LogP6.02
Rot. Bonds10

About 2-butan-2-ylsulfonyl-N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methylpropanamide;2-butan-2-ylsulfonyl-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylpropanamide

2-butan-2-ylsulfonyl-N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methylpropanamide;2-butan-2-ylsulfonyl-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylpropanamide (PubChem CID 87609574) has the molecular formula C31H55N5O6S3 and a molecular weight of 690.01 g/mol. Its IUPAC name is 2-butan-2-ylsulfonyl-N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methylpropanamide;2-butan-2-ylsulfonyl-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-butan-2-ylsulfonyl-N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methylpropanamide;2-butan-2-ylsulfonyl-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylpropanamide
PubChem CID87609574
Molecular FormulaC31H55N5O6S3
Molecular Weight690.01 g/mol
Exact Mass689.33
IUPAC Name2-butan-2-ylsulfonyl-N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methylpropanamide;2-butan-2-ylsulfonyl-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylpropanamide
SMILESCCC(C)S(=O)(=O)C(C)(C)C(=O)Nc1cc(C(C)(C)C)nn1C.CCC(C)S(=O)(=O)C(C)(C)C(=O)Nc1nc(C(C)(C)C)cs1
InChIInChI=1S/C16H29N3O3S.C15H26N2O3S2/c1-9-11(2)23(21,22)16(6,7)14(20)17-13-10-12(15(3,4)5)18-19(13)8;1-8-10(2)22(19,20)15(6,7)12(18)17-13-16-11(9-21-13)14(3,4)5/h10-11H,9H2,1-8H3,(H,17,20);9-10H,8H2,1-7H3,(H,16,17,18)
InChIKeyMCCQJXRXYWXVDS-UHFFFAOYSA-N
XLogP6.02
TPSA157.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.01
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfonyl-N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methylpropanamide;2-butan-2-ylsulfonyl-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylpropanamide?
The IUPAC name of 2-butan-2-ylsulfonyl-N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methylpropanamide;2-butan-2-ylsulfonyl-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylpropanamide (CID 87609574) is 2-butan-2-ylsulfonyl-N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methylpropanamide;2-butan-2-ylsulfonyl-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylpropanamide.
What is the SMILES notation for 2-butan-2-ylsulfonyl-N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methylpropanamide;2-butan-2-ylsulfonyl-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylpropanamide?
The canonical SMILES for 2-butan-2-ylsulfonyl-N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methylpropanamide;2-butan-2-ylsulfonyl-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylpropanamide is CCC(C)S(=O)(=O)C(C)(C)C(=O)Nc1cc(C(C)(C)C)nn1C.CCC(C)S(=O)(=O)C(C)(C)C(=O)Nc1nc(C(C)(C)C)cs1.
What is the InChIKey of 2-butan-2-ylsulfonyl-N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methylpropanamide;2-butan-2-ylsulfonyl-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylpropanamide?
The InChIKey is MCCQJXRXYWXVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3S.C15H26N2O3S2/c1-9-11(2)23(21,22)16(6,7)14(20)17-13-10-12(15(3,4)5)18-19(13)8;1-8-10(2)22(19,20)15(6,7)12(18)17-13-16-11(9-21-13)14(3,4)5/h10-11H,9H2,1-8H3,(H,17,20);9-10H,8H2,1-7H3,(H,16,17,18).
What are the key properties of 2-butan-2-ylsulfonyl-N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methylpropanamide;2-butan-2-ylsulfonyl-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylpropanamide?
2-butan-2-ylsulfonyl-N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methylpropanamide;2-butan-2-ylsulfonyl-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylpropanamide has a molecular weight of 690.01 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfonyl-N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methylpropanamide;2-butan-2-ylsulfonyl-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylpropanamide is sourced from PubChem (CID 87609574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).