1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylurea

C20H29ClN4O4S — CID 122499813

IUPAC1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylurea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)n(C)n1
InChIInChI=1S/C20H29ClN4O4S/c1-11(2)14-8-13(21)9-15(12(3)4)18(14)22-19(26)24-30(28,29)17-10-16(20(5,6)27)25(7)23-17/h8-12,27H,1-7H3,(H2,22,24,26)
InChIKeyGHZJENLNBSAMMN-UHFFFAOYSA-N
MW457.00 g/mol
LogP4.06
Rot. Bonds6

About 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylurea

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylurea (PubChem CID 122499813) has the molecular formula C20H29ClN4O4S and a molecular weight of 457.00 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylurea
PubChem CID122499813
Molecular FormulaC20H29ClN4O4S
Molecular Weight457.00 g/mol
Exact Mass456.16
IUPAC Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylurea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)n(C)n1
InChIInChI=1S/C20H29ClN4O4S/c1-11(2)14-8-13(21)9-15(12(3)4)18(14)22-19(26)24-30(28,29)17-10-16(20(5,6)27)25(7)23-17/h8-12,27H,1-7H3,(H2,22,24,26)
InChIKeyGHZJENLNBSAMMN-UHFFFAOYSA-N
XLogP4.06
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylurea?
The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylurea (CID 122499813) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylurea.
What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylurea?
The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylurea is CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)n(C)n1.
What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylurea?
The InChIKey is GHZJENLNBSAMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O4S/c1-11(2)14-8-13(21)9-15(12(3)4)18(14)22-19(26)24-30(28,29)17-10-16(20(5,6)27)25(7)23-17/h8-12,27H,1-7H3,(H2,22,24,26).
What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylurea?
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylurea has a molecular weight of 457.00 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylurea is sourced from PubChem (CID 122499813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).