(3S,6S)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide

C23H28N4O3S — CID 98161355

IUPAC(3S,6S)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C34CC5C[C@H](CC[C@@H](C5)C3)C4)cc2)n1
InChIInChI=1S/C23H28N4O3S/c1-15-8-9-24-22(25-15)27-31(29,30)20-6-4-19(5-7-20)26-21(28)23-12-16-2-3-17(13-23)11-18(10-16)14-23/h4-9,16-18H,2-3,10-14H2,1H3,(H,26,28)(H,24,25,27)/t16-,17-,18?,23?/m0/s1
InChIKeyFEORCVBEUPSTEN-JMAUMYITSA-N
MW440.57 g/mol
LogP4.13
Rot. Bonds5

About (3S,6S)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide

(3S,6S)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide (PubChem CID 98161355) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is (3S,6S)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide.

Molecular Properties

Compound Name(3S,6S)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide
PubChem CID98161355
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name(3S,6S)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C34CC5C[C@H](CC[C@@H](C5)C3)C4)cc2)n1
InChIInChI=1S/C23H28N4O3S/c1-15-8-9-24-22(25-15)27-31(29,30)20-6-4-19(5-7-20)26-21(28)23-12-16-2-3-17(13-23)11-18(10-16)14-23/h4-9,16-18H,2-3,10-14H2,1H3,(H,26,28)(H,24,25,27)/t16-,17-,18?,23?/m0/s1
InChIKeyFEORCVBEUPSTEN-JMAUMYITSA-N
XLogP4.13
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-3,5-dimethyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]adamantane-1-carboxamide
CID 1348595
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]adamantane-1-carboxamide
CID 2933308
1-(1-adamantylmethyl)-3-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea
CID 25036730
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 43909360
3-cyclopentyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 1224874
N-[4-(tert-butylsulfamoyl)phenyl]adamantane-1-carboxamide
CID 54787422
4-iodo-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 38011101
4-tert-butyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 1150961
2-[(4-chlorophenyl)methylsulfonyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 17225176
1-(2,2-dimethylpropanoyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 17224394
4-(ethylsulfonylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 19683635
4-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]thiophene-3-carboxamide
CID 154848341

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide?
The IUPAC name of (3S,6S)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide (CID 98161355) is (3S,6S)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide.
What is the SMILES notation for (3S,6S)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide?
The canonical SMILES for (3S,6S)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C34CC5C[C@H](CC[C@@H](C5)C3)C4)cc2)n1.
What is the InChIKey of (3S,6S)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide?
The InChIKey is FEORCVBEUPSTEN-JMAUMYITSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-15-8-9-24-22(25-15)27-31(29,30)20-6-4-19(5-7-20)26-21(28)23-12-16-2-3-17(13-23)11-18(10-16)14-23/h4-9,16-18H,2-3,10-14H2,1H3,(H,26,28)(H,24,25,27)/t16-,17-,18?,23?/m0/s1.
What are the key properties of (3S,6S)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide?
(3S,6S)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide is sourced from PubChem (CID 98161355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).