(S)-N-[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide

C18H27NO4S — CID 167482549

IUPAC(S)-N-[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)NC1c2ccccc2OC[C@@H]1C1(O)CCOCC1
InChIInChI=1S/C18H27NO4S/c1-17(2,3)24(21)19-16-13-6-4-5-7-15(13)23-12-14(16)18(20)8-10-22-11-9-18/h4-7,14,16,19-20H,8-12H2,1-3H3/t14-,16?,24-/m0/s1
InChIKeyNVGBADNYKVZGOK-HUMFHVHPSA-N
MW353.48 g/mol
LogP2.33
Rot. Bonds3

About (S)-N-[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 167482549) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is (S)-N-[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide
PubChem CID167482549
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name(S)-N-[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)NC1c2ccccc2OC[C@@H]1C1(O)CCOCC1
InChIInChI=1S/C18H27NO4S/c1-17(2,3)24(21)19-16-13-6-4-5-7-15(13)23-12-14(16)18(20)8-10-22-11-9-18/h4-7,14,16,19-20H,8-12H2,1-3H3/t14-,16?,24-/m0/s1
InChIKeyNVGBADNYKVZGOK-HUMFHVHPSA-N
XLogP2.33
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (S)-N-[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(tert-butylsulfanylamino)-3,4-dihydro-2H-chromen-3-yl]oxan-4-ol
CID 167482660
tert-butyl-[[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]amino]-oxidosulfanium
CID 174043705
methyl (2R,3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 90089968
methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 90089975
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-2-methylpropane-2-sulfinamide;ethane
CID 159222106
1-hydroxy-2,7b-dihydro-1aH-cyclopropa[c]chromene-1-carboxylic acid
CID 141055750
N-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 106300971
(R)-N-[(4R)-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide
CID 155789629
tert-butyl N-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]carbamate
CID 146234658
2,3-dihydro-1-benzofuran-3-ol
CID 585896
(3S)-3-tert-butyl-2,3-dihydro-1-benzofuran
CID 129157836
4-(2,3-dihydro-1-benzofuran-3-ylmethyl)oxan-4-amine
CID 79219418

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide (CID 167482549) is (S)-N-[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)NC1c2ccccc2OC[C@@H]1C1(O)CCOCC1.
What is the InChIKey of (S)-N-[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is NVGBADNYKVZGOK-HUMFHVHPSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-17(2,3)24(21)19-16-13-6-4-5-7-15(13)23-12-14(16)18(20)8-10-22-11-9-18/h4-7,14,16,19-20H,8-12H2,1-3H3/t14-,16?,24-/m0/s1.
What are the key properties of (S)-N-[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide?
(S)-N-[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 353.48 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 167482549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).