3-ethynyl-N-[3-[2-(iodomethylamino)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

C18H14IN3O2S2 — CID 167021970

IUPAC3-ethynyl-N-[3-[2-(iodomethylamino)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESC#Cc1cccc(S(=O)(=O)Nc2cccc(-c3csc(NCI)n3)c2)c1
InChIInChI=1S/C18H14IN3O2S2/c1-2-13-5-3-8-16(9-13)26(23,24)22-15-7-4-6-14(10-15)17-11-25-18(21-17)20-12-19/h1,3-11,22H,12H2,(H,20,21)
InChIKeyDQDPXJGSEQIWAO-UHFFFAOYSA-N
MW495.37 g/mol
LogP4.40
Rot. Bonds6

About 3-ethynyl-N-[3-[2-(iodomethylamino)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

3-ethynyl-N-[3-[2-(iodomethylamino)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 167021970) has the molecular formula C18H14IN3O2S2 and a molecular weight of 495.37 g/mol. Its IUPAC name is 3-ethynyl-N-[3-[2-(iodomethylamino)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-ethynyl-N-[3-[2-(iodomethylamino)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
PubChem CID167021970
Molecular FormulaC18H14IN3O2S2
Molecular Weight495.37 g/mol
Exact Mass494.96
IUPAC Name3-ethynyl-N-[3-[2-(iodomethylamino)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESC#Cc1cccc(S(=O)(=O)Nc2cccc(-c3csc(NCI)n3)c2)c1
InChIInChI=1S/C18H14IN3O2S2/c1-2-13-5-3-8-16(9-13)26(23,24)22-15-7-4-6-14(10-15)17-11-25-18(21-17)20-12-19/h1,3-11,22H,12H2,(H,20,21)
InChIKeyDQDPXJGSEQIWAO-UHFFFAOYSA-N
XLogP4.40
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-[(3-bromophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide
CID 126543438
N-[4-[3-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide
CID 126543480
3-cyano-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 112799239
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 684183
3-bromo-N-(3-ethynylphenyl)benzenesulfonamide
CID 16615708
3-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 35395974
3,4-difluoro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 122286228
3-nitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 122286278
N-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 31783498
N-[4-[3-(thiophen-2-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]acetamide
CID 155557473
3-chloro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzenesulfonamide
CID 110504097
3-chloro-4-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 122286270

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[3-[2-(iodomethylamino)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-ethynyl-N-[3-[2-(iodomethylamino)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 167021970) is 3-ethynyl-N-[3-[2-(iodomethylamino)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-ethynyl-N-[3-[2-(iodomethylamino)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-ethynyl-N-[3-[2-(iodomethylamino)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is C#Cc1cccc(S(=O)(=O)Nc2cccc(-c3csc(NCI)n3)c2)c1.
What is the InChIKey of 3-ethynyl-N-[3-[2-(iodomethylamino)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is DQDPXJGSEQIWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14IN3O2S2/c1-2-13-5-3-8-16(9-13)26(23,24)22-15-7-4-6-14(10-15)17-11-25-18(21-17)20-12-19/h1,3-11,22H,12H2,(H,20,21).
What are the key properties of 3-ethynyl-N-[3-[2-(iodomethylamino)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
3-ethynyl-N-[3-[2-(iodomethylamino)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 495.37 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[3-[2-(iodomethylamino)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 167021970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).