(2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid

C21H22BrNO6S — CID 101103825

IUPAC(2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H]3CC[C@H](O)C=C3Br)cc2)cc1
InChIInChI=1S/C21H22BrNO6S/c1-29-16-7-2-13(3-8-16)14-4-9-17(10-5-14)30(27,28)23-20(21(25)26)18-11-6-15(24)12-19(18)22/h2-5,7-10,12,15,18,20,23-24H,6,11H2,1H3,(H,25,26)/t15-,18+,20+/m0/s1
InChIKeyZXQRCQILIYTPOF-QKYXUNIQSA-N
MW496.38 g/mol
LogP3.14
Rot. Bonds7

About (2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid

(2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid (PubChem CID 101103825) has the molecular formula C21H22BrNO6S and a molecular weight of 496.38 g/mol. Its IUPAC name is (2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name(2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
PubChem CID101103825
Molecular FormulaC21H22BrNO6S
Molecular Weight496.38 g/mol
Exact Mass495.04
IUPAC Name(2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H]3CC[C@H](O)C=C3Br)cc2)cc1
InChIInChI=1S/C21H22BrNO6S/c1-29-16-7-2-13(3-8-16)14-4-9-17(10-5-14)30(27,28)23-20(21(25)26)18-11-6-15(24)12-19(18)22/h2-5,7-10,12,15,18,20,23-24H,6,11H2,1H3,(H,25,26)/t15-,18+,20+/m0/s1
InChIKeyZXQRCQILIYTPOF-QKYXUNIQSA-N
XLogP3.14
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of (2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid (CID 101103825) is (2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for (2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for (2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid is COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H]3CC[C@H](O)C=C3Br)cc2)cc1.
What is the InChIKey of (2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid?
The InChIKey is ZXQRCQILIYTPOF-QKYXUNIQSA-N. The full InChI is InChI=1S/C21H22BrNO6S/c1-29-16-7-2-13(3-8-16)14-4-9-17(10-5-14)30(27,28)23-20(21(25)26)18-11-6-15(24)12-19(18)22/h2-5,7-10,12,15,18,20,23-24H,6,11H2,1H3,(H,25,26)/t15-,18+,20+/m0/s1.
What are the key properties of (2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid?
(2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 496.38 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 101103825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).