(1S)-1-(3-chlorophenyl)-N-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine

C13H16ClN3O2S2 — CID 125142718

IUPAC(1S)-1-(3-chlorophenyl)-N-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
SMILESCC[C@H](NCc1nnc(S(C)(=O)=O)s1)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3O2S2/c1-3-11(9-5-4-6-10(14)7-9)15-8-12-16-17-13(20-12)21(2,18)19/h4-7,11,15H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyMCWNGSANNIIXGR-NSHDSACASA-N
MW345.88 g/mol
LogP2.84
Rot. Bonds6

About (1S)-1-(3-chlorophenyl)-N-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine

(1S)-1-(3-chlorophenyl)-N-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine (PubChem CID 125142718) has the molecular formula C13H16ClN3O2S2 and a molecular weight of 345.88 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)-N-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-chlorophenyl)-N-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
PubChem CID125142718
Molecular FormulaC13H16ClN3O2S2
Molecular Weight345.88 g/mol
Exact Mass345.04
IUPAC Name(1S)-1-(3-chlorophenyl)-N-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
SMILESCC[C@H](NCc1nnc(S(C)(=O)=O)s1)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3O2S2/c1-3-11(9-5-4-6-10(14)7-9)15-8-12-16-17-13(20-12)21(2,18)19/h4-7,11,15H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyMCWNGSANNIIXGR-NSHDSACASA-N
XLogP2.84
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.88
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chlorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 103717175
1-(3-chlorophenyl)-N-(thiadiazol-4-ylmethyl)propan-1-amine
CID 43674087
2-[1-(3-chlorophenyl)propylamino]ethanesulfonamide
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1-(3-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 102831822
[4-[[1-(3-chlorophenyl)propylamino]methyl]phenyl]methanol
CID 103947369
N-[(4-bromothiophen-2-yl)methyl]-1-(3-chlorophenyl)propan-1-amine
CID 43674094
3-[1-(3-chlorophenyl)propylamino]-2-methylpropan-1-ol
CID 65031717
1-(3-chlorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 43674084
N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine
CID 115896884
2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
CID 115904752
N-[1-(3-chlorophenyl)propyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43098153
2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
CID 43674065

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)-N-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine?
The IUPAC name of (1S)-1-(3-chlorophenyl)-N-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine (CID 125142718) is (1S)-1-(3-chlorophenyl)-N-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for (1S)-1-(3-chlorophenyl)-N-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine?
The canonical SMILES for (1S)-1-(3-chlorophenyl)-N-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine is CC[C@H](NCc1nnc(S(C)(=O)=O)s1)c1cccc(Cl)c1.
What is the InChIKey of (1S)-1-(3-chlorophenyl)-N-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine?
The InChIKey is MCWNGSANNIIXGR-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClN3O2S2/c1-3-11(9-5-4-6-10(14)7-9)15-8-12-16-17-13(20-12)21(2,18)19/h4-7,11,15H,3,8H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(3-chlorophenyl)-N-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine?
(1S)-1-(3-chlorophenyl)-N-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine has a molecular weight of 345.88 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chlorophenyl)-N-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 125142718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).