trans-(1S,2R)-1-[[4-(3-methylbutyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

C19H29N3O4S — CID 67525260

IUPACtrans-(1S,2R)-1-[[4-(3-methylbutyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCC(C)CCN1CCN(S(=O)(=O)N[C@@]2(C(=O)O)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C19H29N3O4S/c1-15(2)8-9-21-10-12-22(13-11-21)27(25,26)20-19(18(23)24)14-17(19)16-6-4-3-5-7-16/h3-7,15,17,20H,8-14H2,1-2H3,(H,23,24)/t17-,19+/m1/s1
InChIKeyGRLDJRIUBKFBOF-MJGOQNOKSA-N
MW395.53 g/mol
LogP1.50
Rot. Bonds8

About trans-(1S,2R)-1-[[4-(3-methylbutyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

trans-(1S,2R)-1-[[4-(3-methylbutyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 67525260) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[4-(3-methylbutyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[4-(3-methylbutyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID67525260
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Nametrans-(1S,2R)-1-[[4-(3-methylbutyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCC(C)CCN1CCN(S(=O)(=O)N[C@@]2(C(=O)O)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C19H29N3O4S/c1-15(2)8-9-21-10-12-22(13-11-21)27(25,26)20-19(18(23)24)14-17(19)16-6-4-3-5-7-16/h3-7,15,17,20H,8-14H2,1-2H3,(H,23,24)/t17-,19+/m1/s1
InChIKeyGRLDJRIUBKFBOF-MJGOQNOKSA-N
XLogP1.50
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[4-(3-methylbutyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[4-(3-methylbutyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 67525260) is trans-(1S,2R)-1-[[4-(3-methylbutyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[4-(3-methylbutyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[4-(3-methylbutyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is CC(C)CCN1CCN(S(=O)(=O)N[C@@]2(C(=O)O)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of trans-(1S,2R)-1-[[4-(3-methylbutyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is GRLDJRIUBKFBOF-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-15(2)8-9-21-10-12-22(13-11-21)27(25,26)20-19(18(23)24)14-17(19)16-6-4-3-5-7-16/h3-7,15,17,20H,8-14H2,1-2H3,(H,23,24)/t17-,19+/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[4-(3-methylbutyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[4-(3-methylbutyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 395.53 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[[4-(3-methylbutyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67525260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).