N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide

C22H26N2O3S2 — CID 129420688

IUPACN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N[C@H]3CCSc4ccccc43)cc2)C1
InChIInChI=1S/C22H26N2O3S2/c1-16-5-4-13-24(15-16)29(26,27)18-10-8-17(9-11-18)22(25)23-20-12-14-28-21-7-3-2-6-19(20)21/h2-3,6-11,16,20H,4-5,12-15H2,1H3,(H,23,25)/t16-,20+/m1/s1
InChIKeyIYJZIQLUSDVJHZ-UZLBHIALSA-N
MW430.60 g/mol
LogP4.07
Rot. Bonds4

About N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 129420688) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
PubChem CID129420688
Molecular FormulaC22H26N2O3S2
Molecular Weight430.60 g/mol
Exact Mass430.14
IUPAC NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N[C@H]3CCSc4ccccc43)cc2)C1
InChIInChI=1S/C22H26N2O3S2/c1-16-5-4-13-24(15-16)29(26,27)18-10-8-17(9-11-18)22(25)23-20-12-14-28-21-7-3-2-6-19(20)21/h2-3,6-11,16,20H,4-5,12-15H2,1H3,(H,23,25)/t16-,20+/m1/s1
InChIKeyIYJZIQLUSDVJHZ-UZLBHIALSA-N
XLogP4.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide with MolForge

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Related Compounds

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 8891035
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41170038
1-(4-bromophenyl)sulfonyl-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide
CID 24603586
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 17475582
4-(3-methylpiperidin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide
CID 109061005
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 6969777
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 40987349
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40985121
4-(3-methylpiperidin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide
CID 109058847
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 7678519

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide (CID 129420688) is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide is C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N[C@H]3CCSc4ccccc43)cc2)C1.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is IYJZIQLUSDVJHZ-UZLBHIALSA-N. The full InChI is InChI=1S/C22H26N2O3S2/c1-16-5-4-13-24(15-16)29(26,27)18-10-8-17(9-11-18)22(25)23-20-12-14-28-21-7-3-2-6-19(20)21/h2-3,6-11,16,20H,4-5,12-15H2,1H3,(H,23,25)/t16-,20+/m1/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 430.60 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 129420688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).