N-[4-[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]methanesulfonamide

C20H16FNO3S2 — CID 51134268

IUPACN-[4-[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3F)s2)cc1
InChIInChI=1S/C20H16FNO3S2/c1-27(24,25)22-15-8-6-14(7-9-15)19(23)12-10-16-11-13-20(26-16)17-4-2-3-5-18(17)21/h2-13,22H,1H3/b12-10+
InChIKeyKVRXBBWBQWRZRQ-ZRDIBKRKSA-N
MW401.48 g/mol
LogP4.82
Rot. Bonds6

About N-[4-[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]methanesulfonamide

N-[4-[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]methanesulfonamide (PubChem CID 51134268) has the molecular formula C20H16FNO3S2 and a molecular weight of 401.48 g/mol. Its IUPAC name is N-[4-[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]methanesulfonamide
PubChem CID51134268
Molecular FormulaC20H16FNO3S2
Molecular Weight401.48 g/mol
Exact Mass401.06
IUPAC NameN-[4-[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3F)s2)cc1
InChIInChI=1S/C20H16FNO3S2/c1-27(24,25)22-15-8-6-14(7-9-15)19(23)12-10-16-11-13-20(26-16)17-4-2-3-5-18(17)21/h2-13,22H,1H3/b12-10+
InChIKeyKVRXBBWBQWRZRQ-ZRDIBKRKSA-N
XLogP4.82
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]methanesulfonamide (CID 51134268) is N-[4-[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3F)s2)cc1.
What is the InChIKey of N-[4-[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]methanesulfonamide?
The InChIKey is KVRXBBWBQWRZRQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H16FNO3S2/c1-27(24,25)22-15-8-6-14(7-9-15)19(23)12-10-16-11-13-20(26-16)17-4-2-3-5-18(17)21/h2-13,22H,1H3/b12-10+.
What are the key properties of N-[4-[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]methanesulfonamide?
N-[4-[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]methanesulfonamide has a molecular weight of 401.48 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 51134268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).