N-[3-(2-chlorophenothiazin-10-yl)propyl]-4-methoxybenzenesulfonamide

C22H21ClN2O3S2 — CID 71258517

IUPACN-[3-(2-chlorophenothiazin-10-yl)propyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1
InChIInChI=1S/C22H21ClN2O3S2/c1-28-17-8-10-18(11-9-17)30(26,27)24-13-4-14-25-19-5-2-3-6-21(19)29-22-12-7-16(23)15-20(22)25/h2-3,5-12,15,24H,4,13-14H2,1H3
InChIKeyTWQXUZFGVNVUKR-UHFFFAOYSA-N
MW461.01 g/mol
LogP5.32
Rot. Bonds7

About N-[3-(2-chlorophenothiazin-10-yl)propyl]-4-methoxybenzenesulfonamide

N-[3-(2-chlorophenothiazin-10-yl)propyl]-4-methoxybenzenesulfonamide (PubChem CID 71258517) has the molecular formula C22H21ClN2O3S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is N-[3-(2-chlorophenothiazin-10-yl)propyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chlorophenothiazin-10-yl)propyl]-4-methoxybenzenesulfonamide
PubChem CID71258517
Molecular FormulaC22H21ClN2O3S2
Molecular Weight461.01 g/mol
Exact Mass460.07
IUPAC NameN-[3-(2-chlorophenothiazin-10-yl)propyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1
InChIInChI=1S/C22H21ClN2O3S2/c1-28-17-8-10-18(11-9-17)30(26,27)24-13-4-14-25-19-5-2-3-6-21(19)29-22-12-7-16(23)15-20(22)25/h2-3,5-12,15,24H,4,13-14H2,1H3
InChIKeyTWQXUZFGVNVUKR-UHFFFAOYSA-N
XLogP5.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[3-(2-chlorophenothiazin-10-yl)propyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-(2-chlorophenothiazin-10-yl)propyl]-4-methoxybenzenesulfonamide (CID 71258517) is N-[3-(2-chlorophenothiazin-10-yl)propyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(2-chlorophenothiazin-10-yl)propyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-(2-chlorophenothiazin-10-yl)propyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1.
What is the InChIKey of N-[3-(2-chlorophenothiazin-10-yl)propyl]-4-methoxybenzenesulfonamide?
The InChIKey is TWQXUZFGVNVUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3S2/c1-28-17-8-10-18(11-9-17)30(26,27)24-13-4-14-25-19-5-2-3-6-21(19)29-22-12-7-16(23)15-20(22)25/h2-3,5-12,15,24H,4,13-14H2,1H3.
What are the key properties of N-[3-(2-chlorophenothiazin-10-yl)propyl]-4-methoxybenzenesulfonamide?
N-[3-(2-chlorophenothiazin-10-yl)propyl]-4-methoxybenzenesulfonamide has a molecular weight of 461.01 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenothiazin-10-yl)propyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 71258517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).