N-[3-(1,2-benzothiazol-3-ylamino)propyl]-4-(4-methoxyphenyl)benzenesulfonamide

C23H23N3O3S2 — CID 58727038

IUPACN-[3-(1,2-benzothiazol-3-ylamino)propyl]-4-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NCCCNc3nsc4ccccc34)cc2)cc1
InChIInChI=1S/C23H23N3O3S2/c1-29-19-11-7-17(8-12-19)18-9-13-20(14-10-18)31(27,28)25-16-4-15-24-23-21-5-2-3-6-22(21)30-26-23/h2-3,5-14,25H,4,15-16H2,1H3,(H,24,26)
InChIKeyYHOBEQKXAHNRGM-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.75
Rot. Bonds9

About N-[3-(1,2-benzothiazol-3-ylamino)propyl]-4-(4-methoxyphenyl)benzenesulfonamide

N-[3-(1,2-benzothiazol-3-ylamino)propyl]-4-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 58727038) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-4-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-4-(4-methoxyphenyl)benzenesulfonamide
PubChem CID58727038
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-4-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NCCCNc3nsc4ccccc34)cc2)cc1
InChIInChI=1S/C23H23N3O3S2/c1-29-19-11-7-17(8-12-19)18-9-13-20(14-10-18)31(27,28)25-16-4-15-24-23-21-5-2-3-6-22(21)30-26-23/h2-3,5-14,25H,4,15-16H2,1H3,(H,24,26)
InChIKeyYHOBEQKXAHNRGM-UHFFFAOYSA-N
XLogP4.75
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.75
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 N-[3-(1,2-benzothiazol-3-ylamino)propyl]-4-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-4-(4-methoxyphenyl)benzenesulfonamide (CID 58727038) is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-4-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-4-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-4-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(-c2ccc(S(=O)(=O)NCCCNc3nsc4ccccc34)cc2)cc1.
What is the InChIKey of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-4-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is YHOBEQKXAHNRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-29-19-11-7-17(8-12-19)18-9-13-20(14-10-18)31(27,28)25-16-4-15-24-23-21-5-2-3-6-22(21)30-26-23/h2-3,5-14,25H,4,15-16H2,1H3,(H,24,26).
What are the key properties of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-4-(4-methoxyphenyl)benzenesulfonamide?
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-4-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 453.59 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-4-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 58727038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).