N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide

C25H27ClN4O3S — CID 56943599

IUPACN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C25H27ClN4O3S/c26-21-9-7-20-18-22(10-8-19(20)17-21)34(31,32)27-11-3-4-12-29-13-15-30(16-14-29)25-23-5-1-2-6-24(23)33-28-25/h1-2,5-10,17-18,27H,3-4,11-16H2
InChIKeyOYNMVCMJTOXTRN-UHFFFAOYSA-N
MW499.04 g/mol
LogP4.52
Rot. Bonds8

About N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide

N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide (PubChem CID 56943599) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide
PubChem CID56943599
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C25H27ClN4O3S/c26-21-9-7-20-18-22(10-8-19(20)17-21)34(31,32)27-11-3-4-12-29-13-15-30(16-14-29)25-23-5-1-2-6-24(23)33-28-25/h1-2,5-10,17-18,27H,3-4,11-16H2
InChIKeyOYNMVCMJTOXTRN-UHFFFAOYSA-N
XLogP4.52
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 54.52
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

6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-2-sulfonamide
CID 56943600
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide
CID 56944082
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide
CID 66801158
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3,4-dichlorobenzenesulfonamide
CID 66801263
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 56944186
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide
CID 56944664
6-chloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide
CID 66801120
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide
CID 66801226
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
CID 66801354
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3,4-dichlorobenzenesulfonamide
CID 66801673
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide
CID 90644074
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 90644078

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide?
The IUPAC name of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide (CID 56943599) is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide.
What is the SMILES notation for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide?
The canonical SMILES for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide is O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2cc(Cl)ccc2c1.
What is the InChIKey of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide?
The InChIKey is OYNMVCMJTOXTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c26-21-9-7-20-18-22(10-8-19(20)17-21)34(31,32)27-11-3-4-12-29-13-15-30(16-14-29)25-23-5-1-2-6-24(23)33-28-25/h1-2,5-10,17-18,27H,3-4,11-16H2.
What are the key properties of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide?
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide has a molecular weight of 499.04 g/mol, XLogP of 4.52, 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]-6-chloronaphthalene-2-sulfonamide is sourced from PubChem (CID 56943599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).