5-bromo-4-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-3-carboxamide

C17H16BrClN4O3S2 — CID 167848596

IUPAC5-bromo-4-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-3-carboxamide
SMILESCn1cc(S(=O)(=O)NCC(NC(=O)c2csc(Br)c2Cl)c2ccccc2)cn1
InChIInChI=1S/C17H16BrClN4O3S2/c1-23-9-12(7-20-23)28(25,26)21-8-14(11-5-3-2-4-6-11)22-17(24)13-10-27-16(18)15(13)19/h2-7,9-10,14,21H,8H2,1H3,(H,22,24)
InChIKeyXDJFYXFEUAYOPK-UHFFFAOYSA-N
MW503.83 g/mol
LogP3.35
Rot. Bonds7

About 5-bromo-4-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-3-carboxamide

5-bromo-4-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-3-carboxamide (PubChem CID 167848596) has the molecular formula C17H16BrClN4O3S2 and a molecular weight of 503.83 g/mol. Its IUPAC name is 5-bromo-4-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-4-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-3-carboxamide
PubChem CID167848596
Molecular FormulaC17H16BrClN4O3S2
Molecular Weight503.83 g/mol
Exact Mass501.95
IUPAC Name5-bromo-4-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-3-carboxamide
SMILESCn1cc(S(=O)(=O)NCC(NC(=O)c2csc(Br)c2Cl)c2ccccc2)cn1
InChIInChI=1S/C17H16BrClN4O3S2/c1-23-9-12(7-20-23)28(25,26)21-8-14(11-5-3-2-4-6-11)22-17(24)13-10-27-16(18)15(13)19/h2-7,9-10,14,21H,8H2,1H3,(H,22,24)
InChIKeyXDJFYXFEUAYOPK-UHFFFAOYSA-N
XLogP3.35
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.83
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-2-carboxamide
CID 167853866
4-bromo-3-methoxy-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,2-thiazole-5-carboxamide
CID 167979449
2-(4-chlorophenyl)-2-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide
CID 167763166
3-(4-bromophenyl)-2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide
CID 167751555
1-butyl-5-chloro-3-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]pyrazole-4-carboxamide
CID 167885432
1-(3-bromo-2-methylphenyl)-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]cyclopropane-1-carboxamide
CID 167761941
3-cyclopentyloxy-2,2-dimethyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide
CID 167802272
N-(2-chloropropyl)-1-methylpyrazole-4-sulfonamide
CID 65033783
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide
CID 100726343
methyl 2-[(1-methylpyrazol-4-yl)sulfonylamino]-2-phenylacetate
CID 62116326
N-(2-hydroxy-2-thiophen-3-ylethyl)-1-methylpyrazole-4-sulfonamide
CID 113351389
N-[(2R)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide
CID 124864281

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-3-carboxamide?
The IUPAC name of 5-bromo-4-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-3-carboxamide (CID 167848596) is 5-bromo-4-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-4-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-3-carboxamide?
The canonical SMILES for 5-bromo-4-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-3-carboxamide is Cn1cc(S(=O)(=O)NCC(NC(=O)c2csc(Br)c2Cl)c2ccccc2)cn1.
What is the InChIKey of 5-bromo-4-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-3-carboxamide?
The InChIKey is XDJFYXFEUAYOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN4O3S2/c1-23-9-12(7-20-23)28(25,26)21-8-14(11-5-3-2-4-6-11)22-17(24)13-10-27-16(18)15(13)19/h2-7,9-10,14,21H,8H2,1H3,(H,22,24).
What are the key properties of 5-bromo-4-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-3-carboxamide?
5-bromo-4-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-3-carboxamide has a molecular weight of 503.83 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-3-carboxamide is sourced from PubChem (CID 167848596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).