N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propylamino]methyl]phenyl]naphthalene-1-sulfonamide

C27H24FN3O3S — CID 71737938

IUPACN-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propylamino]methyl]phenyl]naphthalene-1-sulfonamide
SMILESO=S(=O)(Nc1cccc(CNCCCc2noc3cc(F)ccc23)c1)c1cccc2ccccc12
InChIInChI=1S/C27H24FN3O3S/c28-21-13-14-24-25(30-34-26(24)17-21)11-5-15-29-18-19-6-3-9-22(16-19)31-35(32,33)27-12-4-8-20-7-1-2-10-23(20)27/h1-4,6-10,12-14,16-17,29,31H,5,11,15,18H2
InChIKeySCCKPELKQSODEG-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.64
Rot. Bonds9

About N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propylamino]methyl]phenyl]naphthalene-1-sulfonamide

N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propylamino]methyl]phenyl]naphthalene-1-sulfonamide (PubChem CID 71737938) has the molecular formula C27H24FN3O3S and a molecular weight of 489.57 g/mol. Its IUPAC name is N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propylamino]methyl]phenyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propylamino]methyl]phenyl]naphthalene-1-sulfonamide
PubChem CID71737938
Molecular FormulaC27H24FN3O3S
Molecular Weight489.57 g/mol
Exact Mass489.15
IUPAC NameN-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propylamino]methyl]phenyl]naphthalene-1-sulfonamide
SMILESO=S(=O)(Nc1cccc(CNCCCc2noc3cc(F)ccc23)c1)c1cccc2ccccc12
InChIInChI=1S/C27H24FN3O3S/c28-21-13-14-24-25(30-34-26(24)17-21)11-5-15-29-18-19-6-3-9-22(16-19)31-35(32,33)27-12-4-8-20-7-1-2-10-23(20)27/h1-4,6-10,12-14,16-17,29,31H,5,11,15,18H2
InChIKeySCCKPELKQSODEG-UHFFFAOYSA-N
XLogP5.64
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide
CID 71738088
N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]thiophene-3-sulfonamide
CID 71738243
N-[3-[[3-(3-fluorophenoxy)propylamino]methyl]phenyl]naphthalene-2-sulfonamide
CID 71738589
N-phenylnaphthalene-1-sulfonamide
CID 3816137
N-[3-(ethylaminomethyl)phenyl]-2-fluorobenzenesulfonamide
CID 43606250
N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-1-amine
CID 13319887
N-[3-(2-phenylethoxy)phenyl]naphthalene-1-sulfonamide
CID 10294593
N-[3-(trifluoromethyl)phenyl]naphthalene-1-sulfonamide
CID 3814100
N-benzyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-1-amine;hydrochloride
CID 69417293
N-(4-anilinophenyl)naphthalene-1-sulfonamide
CID 86182181
2-methoxy-N-[3-(methylaminomethyl)phenyl]benzenesulfonamide
CID 43606229
N-pyrimidin-2-ylnaphthalene-1-sulfonamide
CID 75483860

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propylamino]methyl]phenyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propylamino]methyl]phenyl]naphthalene-1-sulfonamide (CID 71737938) is N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propylamino]methyl]phenyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propylamino]methyl]phenyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propylamino]methyl]phenyl]naphthalene-1-sulfonamide is O=S(=O)(Nc1cccc(CNCCCc2noc3cc(F)ccc23)c1)c1cccc2ccccc12.
What is the InChIKey of N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propylamino]methyl]phenyl]naphthalene-1-sulfonamide?
The InChIKey is SCCKPELKQSODEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3S/c28-21-13-14-24-25(30-34-26(24)17-21)11-5-15-29-18-19-6-3-9-22(16-19)31-35(32,33)27-12-4-8-20-7-1-2-10-23(20)27/h1-4,6-10,12-14,16-17,29,31H,5,11,15,18H2.
What are the key properties of N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propylamino]methyl]phenyl]naphthalene-1-sulfonamide?
N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propylamino]methyl]phenyl]naphthalene-1-sulfonamide has a molecular weight of 489.57 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propylamino]methyl]phenyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 71737938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).