1-(3-bromo-2-methylphenyl)-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]cyclopropane-1-carboxamide

C23H25BrN4O3S — CID 167761941

IUPAC1-(3-bromo-2-methylphenyl)-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]cyclopropane-1-carboxamide
SMILESCc1c(Br)cccc1C1(C(=O)NC(CNS(=O)(=O)c2cnn(C)c2)c2ccccc2)CC1
InChIInChI=1S/C23H25BrN4O3S/c1-16-19(9-6-10-20(16)24)23(11-12-23)22(29)27-21(17-7-4-3-5-8-17)14-26-32(30,31)18-13-25-28(2)15-18/h3-10,13,15,21,26H,11-12,14H2,1-2H3,(H,27,29)
InChIKeyIDCNXPDVTVODFH-UHFFFAOYSA-N
MW517.45 g/mol
LogP3.36
Rot. Bonds8

About 1-(3-bromo-2-methylphenyl)-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]cyclopropane-1-carboxamide

1-(3-bromo-2-methylphenyl)-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]cyclopropane-1-carboxamide (PubChem CID 167761941) has the molecular formula C23H25BrN4O3S and a molecular weight of 517.45 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]cyclopropane-1-carboxamide
PubChem CID167761941
Molecular FormulaC23H25BrN4O3S
Molecular Weight517.45 g/mol
Exact Mass516.08
IUPAC Name1-(3-bromo-2-methylphenyl)-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]cyclopropane-1-carboxamide
SMILESCc1c(Br)cccc1C1(C(=O)NC(CNS(=O)(=O)c2cnn(C)c2)c2ccccc2)CC1
InChIInChI=1S/C23H25BrN4O3S/c1-16-19(9-6-10-20(16)24)23(11-12-23)22(29)27-21(17-7-4-3-5-8-17)14-26-32(30,31)18-13-25-28(2)15-18/h3-10,13,15,21,26H,11-12,14H2,1-2H3,(H,27,29)
InChIKeyIDCNXPDVTVODFH-UHFFFAOYSA-N
XLogP3.36
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]cyclopropane-1-carboxamide (CID 167761941) is 1-(3-bromo-2-methylphenyl)-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]cyclopropane-1-carboxamide is Cc1c(Br)cccc1C1(C(=O)NC(CNS(=O)(=O)c2cnn(C)c2)c2ccccc2)CC1.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]cyclopropane-1-carboxamide?
The InChIKey is IDCNXPDVTVODFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O3S/c1-16-19(9-6-10-20(16)24)23(11-12-23)22(29)27-21(17-7-4-3-5-8-17)14-26-32(30,31)18-13-25-28(2)15-18/h3-10,13,15,21,26H,11-12,14H2,1-2H3,(H,27,29).
What are the key properties of 1-(3-bromo-2-methylphenyl)-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]cyclopropane-1-carboxamide?
1-(3-bromo-2-methylphenyl)-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]cyclopropane-1-carboxamide has a molecular weight of 517.45 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167761941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).