1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(6-methylsulfonyl-3-pyridinyl)urea

C16H17N3O4S — CID 94177707

IUPAC1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(6-methylsulfonyl-3-pyridinyl)urea
SMILESCS(=O)(=O)c1ccc(NC(=O)N[C@H]2CCOc3ccccc32)cn1
InChIInChI=1S/C16H17N3O4S/c1-24(21,22)15-7-6-11(10-17-15)18-16(20)19-13-8-9-23-14-5-3-2-4-12(13)14/h2-7,10,13H,8-9H2,1H3,(H2,18,19,20)/t13-/m0/s1
InChIKeyFLCVVQSHCOAIKD-ZDUSSCGKSA-N
MW347.40 g/mol
LogP2.13
Rot. Bonds3

About 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(6-methylsulfonyl-3-pyridinyl)urea

1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(6-methylsulfonyl-3-pyridinyl)urea (PubChem CID 94177707) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(6-methylsulfonyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(6-methylsulfonyl-3-pyridinyl)urea
PubChem CID94177707
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(6-methylsulfonyl-3-pyridinyl)urea
SMILESCS(=O)(=O)c1ccc(NC(=O)N[C@H]2CCOc3ccccc32)cn1
InChIInChI=1S/C16H17N3O4S/c1-24(21,22)15-7-6-11(10-17-15)18-16(20)19-13-8-9-23-14-5-3-2-4-12(13)14/h2-7,10,13H,8-9H2,1H3,(H2,18,19,20)/t13-/m0/s1
InChIKeyFLCVVQSHCOAIKD-ZDUSSCGKSA-N
XLogP2.13
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-3-[6-(dimethylamino)-3-pyridinyl]urea
CID 51082005
N-[4-(3,4-dihydro-2H-chromen-4-ylcarbamoylamino)phenyl]acetamide
CID 110866526
1-(3,4-dihydro-2H-chromen-4-yl)-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea
CID 55695771
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)urea
CID 94165404
1-(3-aminophenyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 62367144
methyl N-[3-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]phenyl]carbamate
CID 94152568
1-(3,4-dihydro-2H-chromen-4-yl)-3-(2,6-dimethylphenyl)urea
CID 110866349
1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-fluorophenyl)urea
CID 110866586
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide
CID 94197081
1-tert-butyl-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 110750051
1-(3,4-dihydro-2H-chromen-4-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 71941344
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 95266877

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(6-methylsulfonyl-3-pyridinyl)urea?
The IUPAC name of 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(6-methylsulfonyl-3-pyridinyl)urea (CID 94177707) is 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(6-methylsulfonyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(6-methylsulfonyl-3-pyridinyl)urea?
The canonical SMILES for 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(6-methylsulfonyl-3-pyridinyl)urea is CS(=O)(=O)c1ccc(NC(=O)N[C@H]2CCOc3ccccc32)cn1.
What is the InChIKey of 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(6-methylsulfonyl-3-pyridinyl)urea?
The InChIKey is FLCVVQSHCOAIKD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-24(21,22)15-7-6-11(10-17-15)18-16(20)19-13-8-9-23-14-5-3-2-4-12(13)14/h2-7,10,13H,8-9H2,1H3,(H2,18,19,20)/t13-/m0/s1.
What are the key properties of 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(6-methylsulfonyl-3-pyridinyl)urea?
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(6-methylsulfonyl-3-pyridinyl)urea has a molecular weight of 347.40 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(6-methylsulfonyl-3-pyridinyl)urea is sourced from PubChem (CID 94177707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).