N-[[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]methyl]butane-2-sulfonamide

C18H26FN3O3S — CID 42601979

IUPACN-[[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]methyl]butane-2-sulfonamide
SMILESCCC(C)S(=O)(=O)NCC1CCC(Nc2nc3cc(F)ccc3o2)CC1
InChIInChI=1S/C18H26FN3O3S/c1-3-12(2)26(23,24)20-11-13-4-7-15(8-5-13)21-18-22-16-10-14(19)6-9-17(16)25-18/h6,9-10,12-13,15,20H,3-5,7-8,11H2,1-2H3,(H,21,22)
InChIKeyQZSQYZKECBKBNU-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.66
Rot. Bonds7

About N-[[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]methyl]butane-2-sulfonamide

N-[[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]methyl]butane-2-sulfonamide (PubChem CID 42601979) has the molecular formula C18H26FN3O3S and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]methyl]butane-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]methyl]butane-2-sulfonamide
PubChem CID42601979
Molecular FormulaC18H26FN3O3S
Molecular Weight383.49 g/mol
Exact Mass383.17
IUPAC NameN-[[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]methyl]butane-2-sulfonamide
SMILESCCC(C)S(=O)(=O)NCC1CCC(Nc2nc3cc(F)ccc3o2)CC1
InChIInChI=1S/C18H26FN3O3S/c1-3-12(2)26(23,24)20-11-13-4-7-15(8-5-13)21-18-22-16-10-14(19)6-9-17(16)25-18/h6,9-10,12-13,15,20H,3-5,7-8,11H2,1-2H3,(H,21,22)
InChIKeyQZSQYZKECBKBNU-UHFFFAOYSA-N
XLogP3.66
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]methyl]butane-2-sulfonamide?
The IUPAC name of N-[[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]methyl]butane-2-sulfonamide (CID 42601979) is N-[[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]methyl]butane-2-sulfonamide.
What is the SMILES notation for N-[[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]methyl]butane-2-sulfonamide?
The canonical SMILES for N-[[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]methyl]butane-2-sulfonamide is CCC(C)S(=O)(=O)NCC1CCC(Nc2nc3cc(F)ccc3o2)CC1.
What is the InChIKey of N-[[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]methyl]butane-2-sulfonamide?
The InChIKey is QZSQYZKECBKBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O3S/c1-3-12(2)26(23,24)20-11-13-4-7-15(8-5-13)21-18-22-16-10-14(19)6-9-17(16)25-18/h6,9-10,12-13,15,20H,3-5,7-8,11H2,1-2H3,(H,21,22).
What are the key properties of N-[[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]methyl]butane-2-sulfonamide?
N-[[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]methyl]butane-2-sulfonamide has a molecular weight of 383.49 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]methyl]butane-2-sulfonamide is sourced from PubChem (CID 42601979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).