N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide

C22H26N2O5S2 — CID 40985124

IUPACN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(CC(=O)N[C@H]2CCSc3ccccc32)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H26N2O5S2/c1-28-19-7-6-16(14-21(19)31(26,27)24-9-11-29-12-10-24)15-22(25)23-18-8-13-30-20-5-3-2-4-17(18)20/h2-7,14,18H,8-13,15H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyJUAPEULXRAGFII-SFHVURJKSA-N
MW462.59 g/mol
LogP2.61
Rot. Bonds6

About N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 40985124) has the molecular formula C22H26N2O5S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID40985124
Molecular FormulaC22H26N2O5S2
Molecular Weight462.59 g/mol
Exact Mass462.13
IUPAC NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(CC(=O)N[C@H]2CCSc3ccccc32)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H26N2O5S2/c1-28-19-7-6-16(14-21(19)31(26,27)24-9-11-29-12-10-24)15-22(25)23-18-8-13-30-20-5-3-2-4-17(18)20/h2-7,14,18H,8-13,15H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyJUAPEULXRAGFII-SFHVURJKSA-N
XLogP2.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40985121
N-(2-amino-2-methylpropyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 119630260
2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119453904
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7678552
2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-prop-2-enylacetamide
CID 35017947
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 7678519
2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[3-(methylamino)propyl]acetamide
CID 119433834
N-(3,4-dimethylphenyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 26593882
N-(3-bromophenyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 29169210
N-[(2S)-1-aminopropan-2-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide;hydrochloride
CID 120507324
2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 24979442
2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 27898430

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide (CID 40985124) is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide is COc1ccc(CC(=O)N[C@H]2CCSc3ccccc32)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is JUAPEULXRAGFII-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N2O5S2/c1-28-19-7-6-16(14-21(19)31(26,27)24-9-11-29-12-10-24)15-22(25)23-18-8-13-30-20-5-3-2-4-17(18)20/h2-7,14,18H,8-13,15H2,1H3,(H,23,25)/t18-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide?
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 462.59 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 40985124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).