N-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)-N-methylbenzamide

C14H12BrF2NO3S2 — CID 27839330

IUPACN-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)-N-methylbenzamide
SMILESCN(Cc1ccc(Br)s1)C(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H12BrF2NO3S2/c1-18(8-10-4-7-12(15)22-10)13(19)9-2-5-11(6-3-9)23(20,21)14(16)17/h2-7,14H,8H2,1H3
InChIKeyRTBVPOSNANMWCX-UHFFFAOYSA-N
MW424.29 g/mol
LogP3.78
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)-N-methylbenzamide

N-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)-N-methylbenzamide (PubChem CID 27839330) has the molecular formula C14H12BrF2NO3S2 and a molecular weight of 424.29 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)-N-methylbenzamide
PubChem CID27839330
Molecular FormulaC14H12BrF2NO3S2
Molecular Weight424.29 g/mol
Exact Mass422.94
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)-N-methylbenzamide
SMILESCN(Cc1ccc(Br)s1)C(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H12BrF2NO3S2/c1-18(8-10-4-7-12(15)22-10)13(19)9-2-5-11(6-3-9)23(20,21)14(16)17/h2-7,14H,8H2,1H3
InChIKeyRTBVPOSNANMWCX-UHFFFAOYSA-N
XLogP3.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)-N-methylbenzamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)-N-methylbenzamide (CID 27839330) is N-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)-N-methylbenzamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)-N-methylbenzamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)-N-methylbenzamide is CN(Cc1ccc(Br)s1)C(=O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)-N-methylbenzamide?
The InChIKey is RTBVPOSNANMWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NO3S2/c1-18(8-10-4-7-12(15)22-10)13(19)9-2-5-11(6-3-9)23(20,21)14(16)17/h2-7,14H,8H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)-N-methylbenzamide?
N-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)-N-methylbenzamide has a molecular weight of 424.29 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)-N-methylbenzamide is sourced from PubChem (CID 27839330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).