N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide

C25H28N4O3S — CID 66801158

IUPACN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C25H28N4O3S/c30-33(31,22-12-11-20-7-1-2-8-21(20)19-22)26-13-5-6-14-28-15-17-29(18-16-28)25-23-9-3-4-10-24(23)32-27-25/h1-4,7-12,19,26H,5-6,13-18H2
InChIKeyYKTBDLSRILDSHB-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.86
Rot. Bonds8

About N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide

N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide (PubChem CID 66801158) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide
PubChem CID66801158
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C25H28N4O3S/c30-33(31,22-12-11-20-7-1-2-8-21(20)19-22)26-13-5-6-14-28-15-17-29(18-16-28)25-23-9-3-4-10-24(23)32-27-25/h1-4,7-12,19,26H,5-6,13-18H2
InChIKeyYKTBDLSRILDSHB-UHFFFAOYSA-N
XLogP3.86
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide
CID 56944082
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-1-sulfonamide
CID 56944665
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide
CID 56944668
N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]naphthalene-2-sulfonamide
CID 56944763
N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]naphthalene-1-sulfonamide
CID 56944859
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-1-sulfonamide
CID 66801167
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3,4-dichlorobenzenesulfonamide
CID 66801263
N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 162650362
N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-1-sulfonamide
CID 162654074
N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 162659494
2-{3-[4-(1,2-Benzisoxazol-3-yl)-1-piperazinyl]propyl}naphtho[1,8-cd]isothiazole 1,1-dioxide
CID 15710736
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide
CID 56943599

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide (CID 66801158) is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide is O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2ccccc2c1.
What is the InChIKey of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide?
The InChIKey is YKTBDLSRILDSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c30-33(31,22-12-11-20-7-1-2-8-21(20)19-22)26-13-5-6-14-28-15-17-29(18-16-28)25-23-9-3-4-10-24(23)32-27-25/h1-4,7-12,19,26H,5-6,13-18H2.
What are the key properties of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide?
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide has a molecular weight of 464.59 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 66801158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).