1-[[4-(2-bicyclo[2.2.1]heptanylamino)-3-pyridinyl]sulfonyl]-3-(2-methylbutan-2-yl)urea

C18H28N4O3S — CID 54584422

IUPAC1-[[4-(2-bicyclo[2.2.1]heptanylamino)-3-pyridinyl]sulfonyl]-3-(2-methylbutan-2-yl)urea
SMILESCCC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CC2CCC1C2
InChIInChI=1S/C18H28N4O3S/c1-4-18(2,3)21-17(23)22-26(24,25)16-11-19-8-7-14(16)20-15-10-12-5-6-13(15)9-12/h7-8,11-13,15H,4-6,9-10H2,1-3H3,(H,19,20)(H2,21,22,23)
InChIKeyGLDQUPKNVVPTGP-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.86
Rot. Bonds6

About 1-[[4-(2-bicyclo[2.2.1]heptanylamino)-3-pyridinyl]sulfonyl]-3-(2-methylbutan-2-yl)urea

1-[[4-(2-bicyclo[2.2.1]heptanylamino)-3-pyridinyl]sulfonyl]-3-(2-methylbutan-2-yl)urea (PubChem CID 54584422) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[[4-(2-bicyclo[2.2.1]heptanylamino)-3-pyridinyl]sulfonyl]-3-(2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[[4-(2-bicyclo[2.2.1]heptanylamino)-3-pyridinyl]sulfonyl]-3-(2-methylbutan-2-yl)urea
PubChem CID54584422
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name1-[[4-(2-bicyclo[2.2.1]heptanylamino)-3-pyridinyl]sulfonyl]-3-(2-methylbutan-2-yl)urea
SMILESCCC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CC2CCC1C2
InChIInChI=1S/C18H28N4O3S/c1-4-18(2,3)21-17(23)22-26(24,25)16-11-19-8-7-14(16)20-15-10-12-5-6-13(15)9-12/h7-8,11-13,15H,4-6,9-10H2,1-3H3,(H,19,20)(H2,21,22,23)
InChIKeyGLDQUPKNVVPTGP-UHFFFAOYSA-N
XLogP2.86
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-bicyclo[2.2.1]heptanylamino)-3-pyridinyl]sulfonyl]-3-(2-methylbutan-2-yl)urea?
The IUPAC name of 1-[[4-(2-bicyclo[2.2.1]heptanylamino)-3-pyridinyl]sulfonyl]-3-(2-methylbutan-2-yl)urea (CID 54584422) is 1-[[4-(2-bicyclo[2.2.1]heptanylamino)-3-pyridinyl]sulfonyl]-3-(2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[[4-(2-bicyclo[2.2.1]heptanylamino)-3-pyridinyl]sulfonyl]-3-(2-methylbutan-2-yl)urea?
The canonical SMILES for 1-[[4-(2-bicyclo[2.2.1]heptanylamino)-3-pyridinyl]sulfonyl]-3-(2-methylbutan-2-yl)urea is CCC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CC2CCC1C2.
What is the InChIKey of 1-[[4-(2-bicyclo[2.2.1]heptanylamino)-3-pyridinyl]sulfonyl]-3-(2-methylbutan-2-yl)urea?
The InChIKey is GLDQUPKNVVPTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-4-18(2,3)21-17(23)22-26(24,25)16-11-19-8-7-14(16)20-15-10-12-5-6-13(15)9-12/h7-8,11-13,15H,4-6,9-10H2,1-3H3,(H,19,20)(H2,21,22,23).
What are the key properties of 1-[[4-(2-bicyclo[2.2.1]heptanylamino)-3-pyridinyl]sulfonyl]-3-(2-methylbutan-2-yl)urea?
1-[[4-(2-bicyclo[2.2.1]heptanylamino)-3-pyridinyl]sulfonyl]-3-(2-methylbutan-2-yl)urea has a molecular weight of 380.51 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-bicyclo[2.2.1]heptanylamino)-3-pyridinyl]sulfonyl]-3-(2-methylbutan-2-yl)urea is sourced from PubChem (CID 54584422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).