(3R)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide

C23H28N2O4S — CID 51672774

IUPAC(3R)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@H]3COc4ccccc4C3)cc2)C1
InChIInChI=1S/C23H28N2O4S/c1-16-11-17(2)14-25(13-16)30(27,28)21-9-7-20(8-10-21)24-23(26)19-12-18-5-3-4-6-22(18)29-15-19/h3-10,16-17,19H,11-15H2,1-2H3,(H,24,26)/t16-,17+,19-/m1/s1
InChIKeySQIFQHSNJXFXQG-ZIFCJYIRSA-N
MW428.55 g/mol
LogP3.54
Rot. Bonds4

About (3R)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3R)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 51672774) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is (3R)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID51672774
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name(3R)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@H]3COc4ccccc4C3)cc2)C1
InChIInChI=1S/C23H28N2O4S/c1-16-11-17(2)14-25(13-16)30(27,28)21-9-7-20(8-10-21)24-23(26)19-12-18-5-3-4-6-22(18)29-15-19/h3-10,16-17,19H,11-15H2,1-2H3,(H,24,26)/t16-,17+,19-/m1/s1
InChIKeySQIFQHSNJXFXQG-ZIFCJYIRSA-N
XLogP3.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(propan-2-ylsulfamoyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134041063
N-[4-(methanesulfonamido)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134042695
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]cyclobutanecarboxamide
CID 7921879
N-(4-bromophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578129
methyl 4-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]benzoate
CID 9243838
N-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 64795048
N-(3-amino-4-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 62057628
(3R)-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 25413455
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 46628982
N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1-benzofuran-2-carboxamide
CID 7921841
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 26918025

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3R)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 51672774) is (3R)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3R)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@H]3COc4ccccc4C3)cc2)C1.
What is the InChIKey of (3R)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is SQIFQHSNJXFXQG-ZIFCJYIRSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-16-11-17(2)14-25(13-16)30(27,28)21-9-7-20(8-10-21)24-23(26)19-12-18-5-3-4-6-22(18)29-15-19/h3-10,16-17,19H,11-15H2,1-2H3,(H,24,26)/t16-,17+,19-/m1/s1.
What are the key properties of (3R)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3R)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 428.55 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 51672774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).