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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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).