N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-chloro-5-nitrobenzenesulfonamide

C16H14ClN3O4S3 — CID 23152123

IUPACN-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-chloro-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCCSc2nc3ccccc3s2)c1
InChIInChI=1S/C16H14ClN3O4S3/c17-12-7-6-11(20(21)22)10-15(12)27(23,24)18-8-3-9-25-16-19-13-4-1-2-5-14(13)26-16/h1-2,4-7,10,18H,3,8-9H2
InChIKeyHELHVNOFCRQQFG-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.32
Rot. Bonds8

About N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-chloro-5-nitrobenzenesulfonamide

N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-chloro-5-nitrobenzenesulfonamide (PubChem CID 23152123) has the molecular formula C16H14ClN3O4S3 and a molecular weight of 443.96 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-chloro-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-chloro-5-nitrobenzenesulfonamide
PubChem CID23152123
Molecular FormulaC16H14ClN3O4S3
Molecular Weight443.96 g/mol
Exact Mass442.98
IUPAC NameN-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-chloro-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCCSc2nc3ccccc3s2)c1
InChIInChI=1S/C16H14ClN3O4S3/c17-12-7-6-11(20(21)22)10-15(12)27(23,24)18-8-3-9-25-16-19-13-4-1-2-5-14(13)26-16/h1-2,4-7,10,18H,3,8-9H2
InChIKeyHELHVNOFCRQQFG-UHFFFAOYSA-N
XLogP4.32
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
CID 61045978
2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
CID 115325250
2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide
CID 61073515
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide
CID 9308606
2-chloro-N-[4-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]-5-nitrobenzenesulfonamide
CID 23151848
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide
CID 23152088
2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
CID 3789139
2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 61074126
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 4912372
N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine
CID 60648664

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-chloro-5-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-chloro-5-nitrobenzenesulfonamide (CID 23152123) is N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-chloro-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-chloro-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-chloro-5-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCCSc2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-chloro-5-nitrobenzenesulfonamide?
The InChIKey is HELHVNOFCRQQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S3/c17-12-7-6-11(20(21)22)10-15(12)27(23,24)18-8-3-9-25-16-19-13-4-1-2-5-14(13)26-16/h1-2,4-7,10,18H,3,8-9H2.
What are the key properties of N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-chloro-5-nitrobenzenesulfonamide?
N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-chloro-5-nitrobenzenesulfonamide has a molecular weight of 443.96 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-chloro-5-nitrobenzenesulfonamide is sourced from PubChem (CID 23152123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).