(3R)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-(tetrazol-1-yl)butanamide

C15H18ClN5O3S — CID 97266708

IUPAC(3R)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-(tetrazol-1-yl)butanamide
SMILESO=C(C[C@@H](Cn1cnnn1)c1ccc(Cl)cc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18ClN5O3S/c16-13-3-1-11(2-4-13)12(8-21-10-17-19-20-21)7-15(22)18-14-5-6-25(23,24)9-14/h1-4,10,12,14H,5-9H2,(H,18,22)/t12-,14-/m0/s1
InChIKeyCOTPKNVSTQLMRI-JSGCOSHPSA-N
MW383.86 g/mol
LogP0.80
Rot. Bonds6

About (3R)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-(tetrazol-1-yl)butanamide

(3R)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-(tetrazol-1-yl)butanamide (PubChem CID 97266708) has the molecular formula C15H18ClN5O3S and a molecular weight of 383.86 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-(tetrazol-1-yl)butanamide.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-(tetrazol-1-yl)butanamide
PubChem CID97266708
Molecular FormulaC15H18ClN5O3S
Molecular Weight383.86 g/mol
Exact Mass383.08
IUPAC Name(3R)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-(tetrazol-1-yl)butanamide
SMILESO=C(C[C@@H](Cn1cnnn1)c1ccc(Cl)cc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18ClN5O3S/c16-13-3-1-11(2-4-13)12(8-21-10-17-19-20-21)7-15(22)18-14-5-6-25(23,24)9-14/h1-4,10,12,14H,5-9H2,(H,18,22)/t12-,14-/m0/s1
InChIKeyCOTPKNVSTQLMRI-JSGCOSHPSA-N
XLogP0.80
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-(tetrazol-1-yl)butanamide with MolForge

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Related Compounds

N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanamide
CID 71709425
3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-(tetrazol-1-yl)butanamide
CID 71707100
2-[[(1R)-1-(4-chlorophenyl)-2-methylpropyl]amino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 51929396
3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide
CID 110615275
2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18274802
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133279
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-phenyl-2-(tetrazol-1-yl)acetamide
CID 97266135
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51171626
2-(N-acetyl-4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113171522
4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113107862
3-phenyl-N-propan-2-yl-4-(tetrazol-1-yl)butanamide
CID 142768946
(3S)-3-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)propanamide
CID 97266642

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-(tetrazol-1-yl)butanamide?
The IUPAC name of (3R)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-(tetrazol-1-yl)butanamide (CID 97266708) is (3R)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-(tetrazol-1-yl)butanamide.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-(tetrazol-1-yl)butanamide?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-(tetrazol-1-yl)butanamide is O=C(C[C@@H](Cn1cnnn1)c1ccc(Cl)cc1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-(tetrazol-1-yl)butanamide?
The InChIKey is COTPKNVSTQLMRI-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H18ClN5O3S/c16-13-3-1-11(2-4-13)12(8-21-10-17-19-20-21)7-15(22)18-14-5-6-25(23,24)9-14/h1-4,10,12,14H,5-9H2,(H,18,22)/t12-,14-/m0/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-(tetrazol-1-yl)butanamide?
(3R)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-(tetrazol-1-yl)butanamide has a molecular weight of 383.86 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-(tetrazol-1-yl)butanamide is sourced from PubChem (CID 97266708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).