N-benzyl-2-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C25H26F3N3O3S — CID 1057766

IUPACN-benzyl-2-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCn1cccc1CN(Cc1ccccc1)C(=O)CN(C1CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26F3N3O3S/c1-29-14-6-10-22(29)17-30(16-19-7-3-2-4-8-19)24(32)18-31(21-12-13-21)35(33,34)23-11-5-9-20(15-23)25(26,27)28/h2-11,14-15,21H,12-13,16-18H2,1H3
InChIKeyHZWGSYHWVOMPDX-UHFFFAOYSA-N
MW505.56 g/mol
LogP4.43
Rot. Bonds9

About N-benzyl-2-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

N-benzyl-2-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 1057766) has the molecular formula C25H26F3N3O3S and a molecular weight of 505.56 g/mol. Its IUPAC name is N-benzyl-2-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID1057766
Molecular FormulaC25H26F3N3O3S
Molecular Weight505.56 g/mol
Exact Mass505.16
IUPAC NameN-benzyl-2-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCn1cccc1CN(Cc1ccccc1)C(=O)CN(C1CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26F3N3O3S/c1-29-14-6-10-22(29)17-30(16-19-7-3-2-4-8-19)24(32)18-31(21-12-13-21)35(33,34)23-11-5-9-20(15-23)25(26,27)28/h2-11,14-15,21H,12-13,16-18H2,1H3
InChIKeyHZWGSYHWVOMPDX-UHFFFAOYSA-N
XLogP4.43
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 1057766) is N-benzyl-2-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is Cn1cccc1CN(Cc1ccccc1)C(=O)CN(C1CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-benzyl-2-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is HZWGSYHWVOMPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3S/c1-29-14-6-10-22(29)17-30(16-19-7-3-2-4-8-19)24(32)18-31(21-12-13-21)35(33,34)23-11-5-9-20(15-23)25(26,27)28/h2-11,14-15,21H,12-13,16-18H2,1H3.
What are the key properties of N-benzyl-2-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
N-benzyl-2-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 505.56 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 1057766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).