N-[(2-chlorophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide

C17H17ClN2O2S3 — CID 50839136

IUPACN-[(2-chlorophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide
SMILESCC(C)c1csc(-c2csc(S(=O)(=O)NCc3ccccc3Cl)c2)n1
InChIInChI=1S/C17H17ClN2O2S3/c1-11(2)15-10-24-17(20-15)13-7-16(23-9-13)25(21,22)19-8-12-5-3-4-6-14(12)18/h3-7,9-11,19H,8H2,1-2H3
InChIKeyRJFGEPQCDHQZNS-UHFFFAOYSA-N
MW412.99 g/mol
LogP5.13
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide

N-[(2-chlorophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide (PubChem CID 50839136) has the molecular formula C17H17ClN2O2S3 and a molecular weight of 412.99 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide
PubChem CID50839136
Molecular FormulaC17H17ClN2O2S3
Molecular Weight412.99 g/mol
Exact Mass412.01
IUPAC NameN-[(2-chlorophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide
SMILESCC(C)c1csc(-c2csc(S(=O)(=O)NCc3ccccc3Cl)c2)n1
InChIInChI=1S/C17H17ClN2O2S3/c1-11(2)15-10-24-17(20-15)13-7-16(23-9-13)25(21,22)19-8-12-5-3-4-6-14(12)18/h3-7,9-11,19H,8H2,1-2H3
InChIKeyRJFGEPQCDHQZNS-UHFFFAOYSA-N
XLogP5.13
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.99
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide
CID 50839010
N-[(2-chlorophenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 53134876
4-amino-N-[(2-chlorophenyl)methyl]thiophene-2-sulfonamide
CID 61299183
N-[(2-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 46396342
4-(4-tert-butyl-1,3-thiazol-2-yl)-N-[(4-propan-2-ylphenyl)methyl]thiophene-2-sulfonamide
CID 50839245
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methylphenyl)methyl]thiophene-2-sulfonamide
CID 53126848
N-(2-ethylphenyl)-4-(4-ethyl-1,3-thiazol-2-yl)thiophene-2-sulfonamide
CID 53133547
2-(3-chloro-4-methylphenyl)-4-propan-2-yl-1,3-thiazole
CID 165458129
N-benzyl-2-methyl-5-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-3-sulfonamide
CID 50835233
4-(4-methyl-1,3-thiazol-2-yl)-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide
CID 46394470
N-[(2-chloro-4-fluorophenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 53135075
N-(2-methylphenyl)-4-[4-(2-methylpropyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide
CID 50839138

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide (CID 50839136) is N-[(2-chlorophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide is CC(C)c1csc(-c2csc(S(=O)(=O)NCc3ccccc3Cl)c2)n1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide?
The InChIKey is RJFGEPQCDHQZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S3/c1-11(2)15-10-24-17(20-15)13-7-16(23-9-13)25(21,22)19-8-12-5-3-4-6-14(12)18/h3-7,9-11,19H,8H2,1-2H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide?
N-[(2-chlorophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide has a molecular weight of 412.99 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 50839136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).