(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]pyrrolidine-2-carboxamide

C24H29ClN2O4S — CID 100760698

IUPAC(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]pyrrolidine-2-carboxamide
SMILESCCC1(CC)C[C@@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C24H29ClN2O4S/c1-3-24(4-2)16-20(19-8-5-6-10-22(19)31-24)26-23(28)21-9-7-15-27(21)32(29,30)18-13-11-17(25)12-14-18/h5-6,8,10-14,20-21H,3-4,7,9,15-16H2,1-2H3,(H,26,28)/t20-,21+/m1/s1
InChIKeyNPHPFFOIPBNQOC-RTWAWAEBSA-N
MW477.03 g/mol
LogP4.69
Rot. Bonds6

About (2S)-1-(4-chlorophenyl)sulfonyl-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]pyrrolidine-2-carboxamide

(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]pyrrolidine-2-carboxamide (PubChem CID 100760698) has the molecular formula C24H29ClN2O4S and a molecular weight of 477.03 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenyl)sulfonyl-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]pyrrolidine-2-carboxamide
PubChem CID100760698
Molecular FormulaC24H29ClN2O4S
Molecular Weight477.03 g/mol
Exact Mass476.15
IUPAC Name(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]pyrrolidine-2-carboxamide
SMILESCCC1(CC)C[C@@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C24H29ClN2O4S/c1-3-24(4-2)16-20(19-8-5-6-10-22(19)31-24)26-23(28)21-9-7-15-27(21)32(29,30)18-13-11-17(25)12-14-18/h5-6,8,10-14,20-21H,3-4,7,9,15-16H2,1-2H3,(H,26,28)/t20-,21+/m1/s1
InChIKeyNPHPFFOIPBNQOC-RTWAWAEBSA-N
XLogP4.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100668303
(3R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100668316
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]cyclopropanecarboxamide
CID 100609810
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)cyclohexanecarboxamide
CID 133256868
1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea
CID 100690269
1-(4-chlorophenyl)sulfonyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 43011395
(2R)-6-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125054320
1-(4-chlorophenyl)sulfonyl-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
CID 84834429
2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235503
(3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125052234
(3S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125052232
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125054372

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenyl)sulfonyl-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-chlorophenyl)sulfonyl-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]pyrrolidine-2-carboxamide (CID 100760698) is (2S)-1-(4-chlorophenyl)sulfonyl-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-chlorophenyl)sulfonyl-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-chlorophenyl)sulfonyl-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]pyrrolidine-2-carboxamide is CCC1(CC)C[C@@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1.
What is the InChIKey of (2S)-1-(4-chlorophenyl)sulfonyl-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is NPHPFFOIPBNQOC-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H29ClN2O4S/c1-3-24(4-2)16-20(19-8-5-6-10-22(19)31-24)26-23(28)21-9-7-15-27(21)32(29,30)18-13-11-17(25)12-14-18/h5-6,8,10-14,20-21H,3-4,7,9,15-16H2,1-2H3,(H,26,28)/t20-,21+/m1/s1.
What are the key properties of (2S)-1-(4-chlorophenyl)sulfonyl-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]pyrrolidine-2-carboxamide?
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 477.03 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenyl)sulfonyl-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 100760698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).