1-[2-chloro-5-(1-hydroxyethyl)phenyl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea

C21H27ClN2O4S — CID 18461696

IUPAC1-[2-chloro-5-(1-hydroxyethyl)phenyl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)O)ccc1Cl
InChIInChI=1S/C21H27ClN2O4S/c1-12(2)16-7-6-8-17(13(3)4)20(16)23-21(26)24-29(27,28)19-11-15(14(5)25)9-10-18(19)22/h6-14,25H,1-5H3,(H2,23,24,26)
InChIKeyRSOQWZACYIREID-UHFFFAOYSA-N
MW438.98 g/mol
LogP5.15
Rot. Bonds6

About 1-[2-chloro-5-(1-hydroxyethyl)phenyl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea

1-[2-chloro-5-(1-hydroxyethyl)phenyl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 18461696) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 1-[2-chloro-5-(1-hydroxyethyl)phenyl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-5-(1-hydroxyethyl)phenyl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID18461696
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name1-[2-chloro-5-(1-hydroxyethyl)phenyl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)O)ccc1Cl
InChIInChI=1S/C21H27ClN2O4S/c1-12(2)16-7-6-8-17(13(3)4)20(16)23-21(26)24-29(27,28)19-11-15(14(5)25)9-10-18(19)22/h6-14,25H,1-5H3,(H2,23,24,26)
InChIKeyRSOQWZACYIREID-UHFFFAOYSA-N
XLogP5.15
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(1-hydroxyethyl)phenyl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[2-chloro-5-(1-hydroxyethyl)phenyl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea (CID 18461696) is 1-[2-chloro-5-(1-hydroxyethyl)phenyl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[2-chloro-5-(1-hydroxyethyl)phenyl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[2-chloro-5-(1-hydroxyethyl)phenyl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)O)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(1-hydroxyethyl)phenyl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is RSOQWZACYIREID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-12(2)16-7-6-8-17(13(3)4)20(16)23-21(26)24-29(27,28)19-11-15(14(5)25)9-10-18(19)22/h6-14,25H,1-5H3,(H2,23,24,26).
What are the key properties of 1-[2-chloro-5-(1-hydroxyethyl)phenyl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[2-chloro-5-(1-hydroxyethyl)phenyl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 438.98 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(1-hydroxyethyl)phenyl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 18461696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).