1-tert-butyl-3-[[4-(cyclohexylamino)-3-pyridinyl]sulfonyl]urea

C16H26N4O3S — CID 54587369

IUPAC1-tert-butyl-3-[[4-(cyclohexylamino)-3-pyridinyl]sulfonyl]urea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1
InChIInChI=1S/C16H26N4O3S/c1-16(2,3)19-15(21)20-24(22,23)14-11-17-10-9-13(14)18-12-7-5-4-6-8-12/h9-12H,4-8H2,1-3H3,(H,17,18)(H2,19,20,21)
InChIKeyYBLZQYNHOUGJIW-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.61
Rot. Bonds4

About 1-tert-butyl-3-[[4-(cyclohexylamino)-3-pyridinyl]sulfonyl]urea

1-tert-butyl-3-[[4-(cyclohexylamino)-3-pyridinyl]sulfonyl]urea (PubChem CID 54587369) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-tert-butyl-3-[[4-(cyclohexylamino)-3-pyridinyl]sulfonyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[[4-(cyclohexylamino)-3-pyridinyl]sulfonyl]urea
PubChem CID54587369
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name1-tert-butyl-3-[[4-(cyclohexylamino)-3-pyridinyl]sulfonyl]urea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1
InChIInChI=1S/C16H26N4O3S/c1-16(2,3)19-15(21)20-24(22,23)14-11-17-10-9-13(14)18-12-7-5-4-6-8-12/h9-12H,4-8H2,1-3H3,(H,17,18)(H2,19,20,21)
InChIKeyYBLZQYNHOUGJIW-UHFFFAOYSA-N
XLogP2.61
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[4-(cyclohexylamino)-3-pyridinyl]sulfonyl]urea?
The IUPAC name of 1-tert-butyl-3-[[4-(cyclohexylamino)-3-pyridinyl]sulfonyl]urea (CID 54587369) is 1-tert-butyl-3-[[4-(cyclohexylamino)-3-pyridinyl]sulfonyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[[4-(cyclohexylamino)-3-pyridinyl]sulfonyl]urea?
The canonical SMILES for 1-tert-butyl-3-[[4-(cyclohexylamino)-3-pyridinyl]sulfonyl]urea is CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1.
What is the InChIKey of 1-tert-butyl-3-[[4-(cyclohexylamino)-3-pyridinyl]sulfonyl]urea?
The InChIKey is YBLZQYNHOUGJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-16(2,3)19-15(21)20-24(22,23)14-11-17-10-9-13(14)18-12-7-5-4-6-8-12/h9-12H,4-8H2,1-3H3,(H,17,18)(H2,19,20,21).
What are the key properties of 1-tert-butyl-3-[[4-(cyclohexylamino)-3-pyridinyl]sulfonyl]urea?
1-tert-butyl-3-[[4-(cyclohexylamino)-3-pyridinyl]sulfonyl]urea has a molecular weight of 354.48 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[4-(cyclohexylamino)-3-pyridinyl]sulfonyl]urea is sourced from PubChem (CID 54587369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).