(4S)-4-[[butyl(methyl)sulfamoyl]amino]-6-chloro-3,4-dihydro-2H-thiochromene

C14H21ClN2O2S2 — CID 34049375

IUPAC(4S)-4-[[butyl(methyl)sulfamoyl]amino]-6-chloro-3,4-dihydro-2H-thiochromene
SMILESCCCCN(C)S(=O)(=O)N[C@H]1CCSc2ccc(Cl)cc21
InChIInChI=1S/C14H21ClN2O2S2/c1-3-4-8-17(2)21(18,19)16-13-7-9-20-14-6-5-11(15)10-12(13)14/h5-6,10,13,16H,3-4,7-9H2,1-2H3/t13-/m0/s1
InChIKeyPLQIVFRCQIRXIV-ZDUSSCGKSA-N
MW348.92 g/mol
LogP3.44
Rot. Bonds6

About (4S)-4-[[butyl(methyl)sulfamoyl]amino]-6-chloro-3,4-dihydro-2H-thiochromene

(4S)-4-[[butyl(methyl)sulfamoyl]amino]-6-chloro-3,4-dihydro-2H-thiochromene (PubChem CID 34049375) has the molecular formula C14H21ClN2O2S2 and a molecular weight of 348.92 g/mol. Its IUPAC name is (4S)-4-[[butyl(methyl)sulfamoyl]amino]-6-chloro-3,4-dihydro-2H-thiochromene.

Molecular Properties

Compound Name(4S)-4-[[butyl(methyl)sulfamoyl]amino]-6-chloro-3,4-dihydro-2H-thiochromene
PubChem CID34049375
Molecular FormulaC14H21ClN2O2S2
Molecular Weight348.92 g/mol
Exact Mass348.07
IUPAC Name(4S)-4-[[butyl(methyl)sulfamoyl]amino]-6-chloro-3,4-dihydro-2H-thiochromene
SMILESCCCCN(C)S(=O)(=O)N[C@H]1CCSc2ccc(Cl)cc21
InChIInChI=1S/C14H21ClN2O2S2/c1-3-4-8-17(2)21(18,19)16-13-7-9-20-14-6-5-11(15)10-12(13)14/h5-6,10,13,16H,3-4,7-9H2,1-2H3/t13-/m0/s1
InChIKeyPLQIVFRCQIRXIV-ZDUSSCGKSA-N
XLogP3.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[butyl(methyl)sulfamoyl]amino]-6-chloro-3,4-dihydro-2H-thiochromene?
The IUPAC name of (4S)-4-[[butyl(methyl)sulfamoyl]amino]-6-chloro-3,4-dihydro-2H-thiochromene (CID 34049375) is (4S)-4-[[butyl(methyl)sulfamoyl]amino]-6-chloro-3,4-dihydro-2H-thiochromene.
What is the SMILES notation for (4S)-4-[[butyl(methyl)sulfamoyl]amino]-6-chloro-3,4-dihydro-2H-thiochromene?
The canonical SMILES for (4S)-4-[[butyl(methyl)sulfamoyl]amino]-6-chloro-3,4-dihydro-2H-thiochromene is CCCCN(C)S(=O)(=O)N[C@H]1CCSc2ccc(Cl)cc21.
What is the InChIKey of (4S)-4-[[butyl(methyl)sulfamoyl]amino]-6-chloro-3,4-dihydro-2H-thiochromene?
The InChIKey is PLQIVFRCQIRXIV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21ClN2O2S2/c1-3-4-8-17(2)21(18,19)16-13-7-9-20-14-6-5-11(15)10-12(13)14/h5-6,10,13,16H,3-4,7-9H2,1-2H3/t13-/m0/s1.
What are the key properties of (4S)-4-[[butyl(methyl)sulfamoyl]amino]-6-chloro-3,4-dihydro-2H-thiochromene?
(4S)-4-[[butyl(methyl)sulfamoyl]amino]-6-chloro-3,4-dihydro-2H-thiochromene has a molecular weight of 348.92 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[butyl(methyl)sulfamoyl]amino]-6-chloro-3,4-dihydro-2H-thiochromene is sourced from PubChem (CID 34049375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).