cis-(1S,2S)-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

C18H17N3O4S2 — CID 59692413

IUPACcis-(1S,2S)-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCc1cnn(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)C[C@H]3c3ccccc3)s2)c1
InChIInChI=1S/C18H17N3O4S2/c1-12-10-19-21(11-12)15-7-8-16(26-15)27(24,25)20-18(17(22)23)9-14(18)13-5-3-2-4-6-13/h2-8,10-11,14,20H,9H2,1H3,(H,22,23)/t14-,18-/m0/s1
InChIKeyMBCUFXGOMWIEMK-KSSFIOAISA-N
MW403.49 g/mol
LogP2.53
Rot. Bonds6

About cis-(1S,2S)-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

cis-(1S,2S)-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692413) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is cis-(1S,2S)-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692413
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Namecis-(1S,2S)-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCc1cnn(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)C[C@H]3c3ccccc3)s2)c1
InChIInChI=1S/C18H17N3O4S2/c1-12-10-19-21(11-12)15-7-8-16(26-15)27(24,25)20-18(17(22)23)9-14(18)13-5-3-2-4-6-13/h2-8,10-11,14,20H,9H2,1H3,(H,22,23)/t14-,18-/m0/s1
InChIKeyMBCUFXGOMWIEMK-KSSFIOAISA-N
XLogP2.53
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 59692413) is cis-(1S,2S)-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is Cc1cnn(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)C[C@H]3c3ccccc3)s2)c1.
What is the InChIKey of cis-(1S,2S)-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is MBCUFXGOMWIEMK-KSSFIOAISA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-12-10-19-21(11-12)15-7-8-16(26-15)27(24,25)20-18(17(22)23)9-14(18)13-5-3-2-4-6-13/h2-8,10-11,14,20H,9H2,1H3,(H,22,23)/t14-,18-/m0/s1.
What are the key properties of cis-(1S,2S)-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
cis-(1S,2S)-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 403.49 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).