(2S)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(propylsulfinylamino)-3,4-dihydro-2H-chromene-2-carboxamide

C26H35N3O3S — CID 143014438

IUPAC(2S)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(propylsulfinylamino)-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCCCS(=O)Nc1ccc2c(c1)CC[C@@H](C(=O)N(C)C(CN1CCCC1)c1ccccc1)O2
InChIInChI=1S/C26H35N3O3S/c1-3-17-33(31)27-22-12-14-24-21(18-22)11-13-25(32-24)26(30)28(2)23(19-29-15-7-8-16-29)20-9-5-4-6-10-20/h4-6,9-10,12,14,18,23,25,27H,3,7-8,11,13,15-17,19H2,1-2H3/t23?,25-,33?/m0/s1
InChIKeyDOKOFQNCMPDTGP-IRFUQNTKSA-N
MW469.65 g/mol
LogP4.16
Rot. Bonds9

About (2S)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(propylsulfinylamino)-3,4-dihydro-2H-chromene-2-carboxamide

(2S)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(propylsulfinylamino)-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 143014438) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is (2S)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(propylsulfinylamino)-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(propylsulfinylamino)-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID143014438
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name(2S)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(propylsulfinylamino)-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCCCS(=O)Nc1ccc2c(c1)CC[C@@H](C(=O)N(C)C(CN1CCCC1)c1ccccc1)O2
InChIInChI=1S/C26H35N3O3S/c1-3-17-33(31)27-22-12-14-24-21(18-22)11-13-25(32-24)26(30)28(2)23(19-29-15-7-8-16-29)20-9-5-4-6-10-20/h4-6,9-10,12,14,18,23,25,27H,3,7-8,11,13,15-17,19H2,1-2H3/t23?,25-,33?/m0/s1
InChIKeyDOKOFQNCMPDTGP-IRFUQNTKSA-N
XLogP4.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 143014493
6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 143014502
N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-9H-xanthene-9-carboxamide
CID 67673330
(2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 23567132
ethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 143014465
5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 22177137
N-methyl-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 3298213
2,2,2-trifluoro-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 11779548
N-methyl-2-phenyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 86268656
N,1-dimethyl-5-oxo-N-[(1S)-1-phenyl-2-piperidin-1-ylethyl]pyrrolidine-3-carboxamide
CID 86268865
N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 143014508
ethane;N-methyl-2-phenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 91275660

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(propylsulfinylamino)-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2S)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(propylsulfinylamino)-3,4-dihydro-2H-chromene-2-carboxamide (CID 143014438) is (2S)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(propylsulfinylamino)-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(propylsulfinylamino)-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(propylsulfinylamino)-3,4-dihydro-2H-chromene-2-carboxamide is CCCS(=O)Nc1ccc2c(c1)CC[C@@H](C(=O)N(C)C(CN1CCCC1)c1ccccc1)O2.
What is the InChIKey of (2S)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(propylsulfinylamino)-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is DOKOFQNCMPDTGP-IRFUQNTKSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-3-17-33(31)27-22-12-14-24-21(18-22)11-13-25(32-24)26(30)28(2)23(19-29-15-7-8-16-29)20-9-5-4-6-10-20/h4-6,9-10,12,14,18,23,25,27H,3,7-8,11,13,15-17,19H2,1-2H3/t23?,25-,33?/m0/s1.
What are the key properties of (2S)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(propylsulfinylamino)-3,4-dihydro-2H-chromene-2-carboxamide?
(2S)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(propylsulfinylamino)-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 469.65 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(propylsulfinylamino)-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 143014438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).