(2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

C12H18ClN3O3S2 — CID 119313429

IUPAC(2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C12H18ClN3O3S2/c1-9(14)12(17)15-5-2-6-16(8-7-15)21(18,19)11-4-3-10(13)20-11/h3-4,9H,2,5-8,14H2,1H3/t9-/m0/s1
InChIKeyRAJATGPVSVUKJF-VIFPVBQESA-N
MW351.88 g/mol
LogP0.97
Rot. Bonds3

About (2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

(2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (PubChem CID 119313429) has the molecular formula C12H18ClN3O3S2 and a molecular weight of 351.88 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
PubChem CID119313429
Molecular FormulaC12H18ClN3O3S2
Molecular Weight351.88 g/mol
Exact Mass351.05
IUPAC Name(2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C12H18ClN3O3S2/c1-9(14)12(17)15-5-2-6-16(8-7-15)21(18,19)11-4-3-10(13)20-11/h3-4,9H,2,5-8,14H2,1H3/t9-/m0/s1
InChIKeyRAJATGPVSVUKJF-VIFPVBQESA-N
XLogP0.97
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119766137
[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797097
1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119274736
(2R)-2-amino-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 119269678
4-amino-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one
CID 120587011
N-[(2S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide
CID 55937183
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110805258
1-(5-chlorothiophen-2-yl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 113002500
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-cyclopentylethanone
CID 7972513
[4-(aminomethyl)phenyl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 119268885
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78773434

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (CID 119313429) is (2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is C[C@H](N)C(=O)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is RAJATGPVSVUKJF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18ClN3O3S2/c1-9(14)12(17)15-5-2-6-16(8-7-15)21(18,19)11-4-3-10(13)20-11/h3-4,9H,2,5-8,14H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
(2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 351.88 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 119313429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).