N-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide

C17H14ClFN2O3S2 — CID 87756455

IUPACN-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N(Cl)c1nc(C(O)c2cccc(F)c2)cs1
InChIInChI=1S/C17H14ClFN2O3S2/c1-11-5-2-3-8-15(11)26(23,24)21(18)17-20-14(10-25-17)16(22)12-6-4-7-13(19)9-12/h2-10,16,22H,1H3
InChIKeyKSYMBEAIEHSDNQ-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.02
Rot. Bonds5

About N-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide

N-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (PubChem CID 87756455) has the molecular formula C17H14ClFN2O3S2 and a molecular weight of 412.90 g/mol. Its IUPAC name is N-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
PubChem CID87756455
Molecular FormulaC17H14ClFN2O3S2
Molecular Weight412.90 g/mol
Exact Mass412.01
IUPAC NameN-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N(Cl)c1nc(C(O)c2cccc(F)c2)cs1
InChIInChI=1S/C17H14ClFN2O3S2/c1-11-5-2-3-8-15(11)26(23,24)21(18)17-20-14(10-25-17)16(22)12-6-4-7-13(19)9-12/h2-10,16,22H,1H3
InChIKeyKSYMBEAIEHSDNQ-UHFFFAOYSA-N
XLogP4.02
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of N-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (CID 87756455) is N-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)N(Cl)c1nc(C(O)c2cccc(F)c2)cs1.
What is the InChIKey of N-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is KSYMBEAIEHSDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O3S2/c1-11-5-2-3-8-15(11)26(23,24)21(18)17-20-14(10-25-17)16(22)12-6-4-7-13(19)9-12/h2-10,16,22H,1H3.
What are the key properties of N-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
N-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 412.90 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 87756455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).