2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[2-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide

C21H29ClN4O4S2 — CID 90696048

IUPAC2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[2-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
SMILESCN(C)CC1C2CC2CN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O
InChIInChI=1S/C21H29ClN4O4S2/c1-24(2)12-18-16-10-14(16)11-26(18)20(27)13-25-8-3-4-17(21(25)28)23-32(29,30)9-7-15-5-6-19(22)31-15/h5-7,9,14,16-18,23H,3-4,8,10-13H2,1-2H3/t14?,16?,17-,18?/m0/s1
InChIKeyUDYFSUOTNMIUOB-QVNWPQDDSA-N
MW501.07 g/mol
LogP1.69
Rot. Bonds8

About 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[2-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide

2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[2-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide (PubChem CID 90696048) has the molecular formula C21H29ClN4O4S2 and a molecular weight of 501.07 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[2-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[2-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
PubChem CID90696048
Molecular FormulaC21H29ClN4O4S2
Molecular Weight501.07 g/mol
Exact Mass500.13
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[2-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
SMILESCN(C)CC1C2CC2CN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O
InChIInChI=1S/C21H29ClN4O4S2/c1-24(2)12-18-16-10-14(16)11-26(18)20(27)13-25-8-3-4-17(21(25)28)23-32(29,30)9-7-15-5-6-19(22)31-15/h5-7,9,14,16-18,23H,3-4,8,10-13H2,1-2H3/t14?,16?,17-,18?/m0/s1
InChIKeyUDYFSUOTNMIUOB-QVNWPQDDSA-N
XLogP1.69
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.07
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[2-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[2-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[2-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide (CID 90696048) is 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[2-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[2-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[2-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide is CN(C)CC1C2CC2CN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[2-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?
The InChIKey is UDYFSUOTNMIUOB-QVNWPQDDSA-N. The full InChI is InChI=1S/C21H29ClN4O4S2/c1-24(2)12-18-16-10-14(16)11-26(18)20(27)13-25-8-3-4-17(21(25)28)23-32(29,30)9-7-15-5-6-19(22)31-15/h5-7,9,14,16-18,23H,3-4,8,10-13H2,1-2H3/t14?,16?,17-,18?/m0/s1.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[2-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?
2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[2-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide has a molecular weight of 501.07 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[2-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 90696048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).