N-[2-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylsulfonylmethanesulfonamide

About N-[2-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylsulfonylmethanesulfonamide

N-[2-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 76839754) has the molecular formula C31H38F2N4O5S2 and a molecular weight of 648.80 g/mol. Its IUPAC name is N-[2-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound Name	N-[2-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylsulfonylmethanesulfonamide
PubChem CID	76839754
Molecular Formula	C31H38F2N4O5S2
Molecular Weight	648.80 g/mol
Exact Mass	648.23
IUPAC Name	N-[2-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylsulfonylmethanesulfonamide
SMILES	CS(=O)(=O)N(CC(C1CCN(C(=O)C=Cc2cc(F)cc(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1)S(C)(=O)=O
InChI	InChI=1S/C31H38F2N4O5S2/c1-43(39,40)37(44(2,41)42)21-30(35-13-9-23(10-14-35)28-20-34-29-6-4-3-5-27(28)29)24-11-15-36(16-12-24)31(38)8-7-22-17-25(32)19-26(33)18-22/h3-8,17-20,23-24,30,34H,9-16,21H2,1-2H3
InChIKey	SPHIATUHJGPINH-UHFFFAOYSA-N
XLogP	4.17
TPSA	110.86 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.80
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylsulfonylmethanesulfonamide?

The IUPAC name of N-[2-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylsulfonylmethanesulfonamide (CID 76839754) is N-[2-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylsulfonylmethanesulfonamide.

What is the SMILES notation for N-[2-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylsulfonylmethanesulfonamide?

The canonical SMILES for N-[2-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(CC(C1CCN(C(=O)C=Cc2cc(F)cc(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1)S(C)(=O)=O.

What is the InChIKey of N-[2-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylsulfonylmethanesulfonamide?

The InChIKey is SPHIATUHJGPINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N4O5S2/c1-43(39,40)37(44(2,41)42)21-30(35-13-9-23(10-14-35)28-20-34-29-6-4-3-5-27(28)29)24-11-15-36(16-12-24)31(38)8-7-22-17-25(32)19-26(33)18-22/h3-8,17-20,23-24,30,34H,9-16,21H2,1-2H3.

What are the key properties of N-[2-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylsulfonylmethanesulfonamide?

N-[2-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 648.80 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 76839754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).