(2S)-2-[[4-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid

C21H21ClN4O6S — CID 59174273

IUPAC(2S)-2-[[4-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)Nc1cccc(-c2ccc(C(=O)N[C@@H](CO)C(=O)O)cc2)c1
InChIInChI=1S/C21H21ClN4O6S/c1-12-18(19(22)26(2)24-12)33(31,32)25-16-5-3-4-15(10-16)13-6-8-14(9-7-13)20(28)23-17(11-27)21(29)30/h3-10,17,25,27H,11H2,1-2H3,(H,23,28)(H,29,30)/t17-/m0/s1
InChIKeyBITMMLPSAVPCBT-KRWDZBQOSA-N
MW492.94 g/mol
LogP2.03
Rot. Bonds8

About (2S)-2-[[4-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[4-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid (PubChem CID 59174273) has the molecular formula C21H21ClN4O6S and a molecular weight of 492.94 g/mol. Its IUPAC name is (2S)-2-[[4-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid
PubChem CID59174273
Molecular FormulaC21H21ClN4O6S
Molecular Weight492.94 g/mol
Exact Mass492.09
IUPAC Name(2S)-2-[[4-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)Nc1cccc(-c2ccc(C(=O)N[C@@H](CO)C(=O)O)cc2)c1
InChIInChI=1S/C21H21ClN4O6S/c1-12-18(19(22)26(2)24-12)33(31,32)25-16-5-3-4-15(10-16)13-6-8-14(9-7-13)20(28)23-17(11-27)21(29)30/h3-10,17,25,27H,11H2,1-2H3,(H,23,28)(H,29,30)/t17-/m0/s1
InChIKeyBITMMLPSAVPCBT-KRWDZBQOSA-N
XLogP2.03
TPSA150.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[4-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid (CID 59174273) is (2S)-2-[[4-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid is Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1cccc(-c2ccc(C(=O)N[C@@H](CO)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-2-[[4-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is BITMMLPSAVPCBT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21ClN4O6S/c1-12-18(19(22)26(2)24-12)33(31,32)25-16-5-3-4-15(10-16)13-6-8-14(9-7-13)20(28)23-17(11-27)21(29)30/h3-10,17,25,27H,11H2,1-2H3,(H,23,28)(H,29,30)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[4-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 492.94 g/mol, XLogP of 2.03, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 59174273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).