(1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C21H24N4O5S — CID 98299736

IUPAC(1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)cc2)nc(C)n1
InChIInChI=1S/C21H24N4O5S/c1-11-9-17(23-12(2)22-11)25-31(29,30)16-7-5-15(6-8-16)24-20(26)18-13-3-4-14(10-13)19(18)21(27)28/h5-9,13-14,18-19H,3-4,10H2,1-2H3,(H,24,26)(H,27,28)(H,22,23,25)/t13-,14-,18-,19-/m0/s1
InChIKeyCRDFRHIEYSAUMV-LSOMNZGLSA-N
MW444.51 g/mol
LogP2.58
Rot. Bonds6

About (1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98299736) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98299736
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name(1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)cc2)nc(C)n1
InChIInChI=1S/C21H24N4O5S/c1-11-9-17(23-12(2)22-11)25-31(29,30)16-7-5-15(6-8-16)24-20(26)18-13-3-4-14(10-13)19(18)21(27)28/h5-9,13-14,18-19H,3-4,10H2,1-2H3,(H,24,26)(H,27,28)(H,22,23,25)/t13-,14-,18-,19-/m0/s1
InChIKeyCRDFRHIEYSAUMV-LSOMNZGLSA-N
XLogP2.58
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-phenylurea
CID 4563892
(1S,2S,3S,4S)-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299411
methyl N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamate
CID 4586210
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyridine-4-carboxamide
CID 2059815
N-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
CID 3414631
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 121071826
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-4-propan-2-ylbenzamide
CID 1010612
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-4-(dimethylsulfamoyl)benzamide
CID 2401409
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,5-dimethoxybenzamide
CID 1189337
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 987078
3-[(4-carboxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883101
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyridine-2-carboxamide
CID 19224265

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 98299736) is (1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)cc2)nc(C)n1.
What is the InChIKey of (1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CRDFRHIEYSAUMV-LSOMNZGLSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-11-9-17(23-12(2)22-11)25-31(29,30)16-7-5-15(6-8-16)24-20(26)18-13-3-4-14(10-13)19(18)21(27)28/h5-9,13-14,18-19H,3-4,10H2,1-2H3,(H,24,26)(H,27,28)(H,22,23,25)/t13-,14-,18-,19-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 444.51 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98299736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).