7-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide

C25H27ClN4O4S — CID 66801175

IUPAC7-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
SMILESO=C1COc2c(cccc2N2CCN(CCCNS(=O)(=O)c3ccc4ccc(Cl)cc4c3)CC2)N1
InChIInChI=1S/C25H27ClN4O4S/c26-20-7-5-18-6-8-21(16-19(18)15-20)35(32,33)27-9-2-10-29-11-13-30(14-12-29)23-4-1-3-22-25(23)34-17-24(31)28-22/h1,3-8,15-16,27H,2,9-14,17H2,(H,28,31)
InChIKeyQLZXBTVREFQQNS-UHFFFAOYSA-N
MW515.04 g/mol
LogP3.31
Rot. Bonds7

About 7-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide

7-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide (PubChem CID 66801175) has the molecular formula C25H27ClN4O4S and a molecular weight of 515.04 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name7-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
PubChem CID66801175
Molecular FormulaC25H27ClN4O4S
Molecular Weight515.04 g/mol
Exact Mass514.14
IUPAC Name7-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
SMILESO=C1COc2c(cccc2N2CCN(CCCNS(=O)(=O)c3ccc4ccc(Cl)cc4c3)CC2)N1
InChIInChI=1S/C25H27ClN4O4S/c26-20-7-5-18-6-8-21(16-19(18)15-20)35(32,33)27-9-2-10-29-11-13-30(14-12-29)23-4-1-3-22-25(23)34-17-24(31)28-22/h1,3-8,15-16,27H,2,9-14,17H2,(H,28,31)
InChIKeyQLZXBTVREFQQNS-UHFFFAOYSA-N
XLogP3.31
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.04
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
CID 66801475
N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide
CID 66801584
N-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
CID 66801179
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388817
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
CID 42389457
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388981
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]quinoline-6-sulfonamide
CID 71574208
2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106786
2-oxo-N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8843324
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide
CID 42389029
2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinoline-6-sulfonamide
CID 22576547
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxo-1H-indole-5-sulfonamide
CID 20921822

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide?
The IUPAC name of 7-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide (CID 66801175) is 7-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide.
What is the SMILES notation for 7-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide?
The canonical SMILES for 7-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide is O=C1COc2c(cccc2N2CCN(CCCNS(=O)(=O)c3ccc4ccc(Cl)cc4c3)CC2)N1.
What is the InChIKey of 7-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide?
The InChIKey is QLZXBTVREFQQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4S/c26-20-7-5-18-6-8-21(16-19(18)15-20)35(32,33)27-9-2-10-29-11-13-30(14-12-29)23-4-1-3-22-25(23)34-17-24(31)28-22/h1,3-8,15-16,27H,2,9-14,17H2,(H,28,31).
What are the key properties of 7-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide?
7-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide has a molecular weight of 515.04 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 66801175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).