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

C22H26N2O3S2 — CID 41170038

IUPACN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1
InChIInChI=1S/C22H26N2O3S2/c1-16-6-4-5-14-24(16)29(26,27)18-11-9-17(10-12-18)22(25)23-20-13-15-28-21-8-3-2-7-19(20)21/h2-3,7-12,16,20H,4-6,13-15H2,1H3,(H,23,25)/t16-,20+/m0/s1
InChIKeyDGNRCPDHLFRQQP-OXJNMPFZSA-N
MW430.60 g/mol
LogP4.22
Rot. Bonds4

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

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 41170038) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
PubChem CID41170038
Molecular FormulaC22H26N2O3S2
Molecular Weight430.60 g/mol
Exact Mass430.14
IUPAC NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1
InChIInChI=1S/C22H26N2O3S2/c1-16-6-4-5-14-24(16)29(26,27)18-11-9-17(10-12-18)22(25)23-20-13-15-28-21-8-3-2-7-19(20)21/h2-3,7-12,16,20H,4-6,13-15H2,1H3,(H,23,25)/t16-,20+/m0/s1
InChIKeyDGNRCPDHLFRQQP-OXJNMPFZSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 8891035
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 129420688
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
4-(2-methylpiperidin-1-yl)sulfonyl-N-naphthalen-2-ylbenzamide
CID 3267062
N-(2-methoxyphenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 999491
N'-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]pyridine-2-carbohydrazide
CID 9331872
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 40987349
4-(2-methylpiperidin-1-yl)sulfonyl-N-(2-phenylphenyl)benzamide
CID 112789629
1-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]cyclopropane-1-carboxylic acid
CID 97337411
N-(1,3-benzothiazol-2-yl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 40616224
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40985121
N-(1-amino-2-methylpropan-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119524840

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide (CID 41170038) is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide is C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1.
What is the InChIKey of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is DGNRCPDHLFRQQP-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H26N2O3S2/c1-16-6-4-5-14-24(16)29(26,27)18-11-9-17(10-12-18)22(25)23-20-13-15-28-21-8-3-2-7-19(20)21/h2-3,7-12,16,20H,4-6,13-15H2,1H3,(H,23,25)/t16-,20+/m0/s1.
What are the key properties of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide?
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 430.60 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 41170038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).